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Volumn 43, Issue 20, 2004, Pages 2718-2721

A simple approach to nonspherical electron densities by using invarioms

Author keywords

Electron density; Structure elucidation; Theoretical chemistry; X ray structure analysis

Indexed keywords

ELECTRON DENSITY MEASUREMENT; ELECTROSTATICS; X RAY ANALYSIS;

EID: 4544232064     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200353596     Document Type: Article
Times cited : (180)

References (21)
  • 10
    • 4544259097 scopus 로고    scopus 로고
    • note
    • We hereby propose an explicit nomenclature for invarioms: The element of interest commences the name with its atomic symbol in capital letter(s), then the formal bond order and the symbol of the bonding partner follow in small letter(s) ordered by their position in the periodic table of elements. Finally a + or a - is added for charged species charge. In the case of occurrence of mesomerism a bond order of 1.5 is specified. If the next nearest neighbor has to be taken into account for the model substance, this is written in similar way in brackets after the corresponding atom. Example: Hydrogen in methane: H1c; carbon in methane: C1 h1 h1 h1 h; oxygen in the formate-anion: O1.5c[1.5o1h-]. For chiral centers R or S is used as a prefix (CIP rules) separated by a dash.
  • 13
    • 0004150157 scopus 로고    scopus 로고
    • University of Göttingen
    • G. M. Sheldrick, SHELXS, University of Göttingen, 1997.
    • (1997) SHELXS
    • Sheldrick, G.M.1
  • 14
    • 0004150157 scopus 로고    scopus 로고
    • University of Göttingen
    • G. M. Sheldrick, SHELXL, University of Göttingen, 1997.
    • (1997) SHELXL
    • Sheldrick, G.M.1
  • 15
    • 4544224651 scopus 로고    scopus 로고
    • note
    • w = 0.025. Structure was not ideally suited for a high-resolution measurement due to disorder and solvent molecules, CCDC 227052 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/conts/retrieving.html (or from the Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB21EZ, UK; fax: (+44)1223-336-033; or deposit@ ccdc.cam.ac.uk).
  • 16
    • 4544284302 scopus 로고    scopus 로고
    • PhD Thesis, Freie Universität Berlin
    • B. Dittrich, PhD Thesis, Freie Universität Berlin, 2002.
    • (2002)
    • Dittrich, B.1
  • 18
    • 0035910535 scopus 로고    scopus 로고
    • R. Flaig, T. Koritsánszky, R. Soyka, L. Häming, P. Luger, Angew. Chem. 2001, 113, 368; Angew. Chem. Int. Ed. 2001, 40, 355.
    • (2001) Angew. Chem. Int. Ed. , vol.40 , pp. 355


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.