Charge-density analysis of 1-nitroindoline: Refinement quality using free R factors and restraints

Acta Crystallographica Section B: Structural Science

Volumn 67, Issue 3, 2011, Pages 250-262

  Zarychta, Bartosz ^a,b   Zaleski, Jacek ^a   Kyzioł, Janusz ^a   Daszkiewicz, Zdziłsaw ^a   Jelsch, Christian ^b  

^a UNIVERSITY OF OPOLE   (Poland)

^b Nancy University CNRS   (France)

Author keywords

charge density; crystal structure refinement; energy calculations; intermolecular interactions

Indexed keywords

ANISOTROPIC MODELS; CHARGE-DENSITY ANALYSIS; CRYSTAL STRUCTURE REFINEMENT; ENERGY CALCULATION; EXPERIMENTAL CHARGE DENSITY; INTERMOLECULAR INTERACTIONS; LOCAL SYMMETRY; MULTIPOLES; NITRAMINES; R FACTOR; RIGID BODY; ROCKET FUELS; THEORETICAL CALCULATIONS; THERMAL MOTION; TOPOLOGICAL BOND ORDER; WEIGHTING SCHEME;

ANISOTROPY; ATOMS; CHARGE DENSITY; ISOMERS;

CRYSTAL STRUCTURE;

EID: 79957443325     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768111013140     Document Type: Article

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