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C14H11N3: The data set was collected with a Nonius-Bruker Kappa CCD diffractometer by using Mo-KL 2,3 radiation. C14H11N3 (M, 221.3, orthorhombic, space group Pbcn, Dcalcd, 1.333 g cm-3, a, 10.8412(12) Å, b, 11.538(2) Å, c, 17.6275(11) Å, V, 2204.9(5) Å3, Z, 8, γ, 0.71069 Å, μ, 0.082 mm-1, T, 100 K, R(F2, 0.0652 for 2474 observed reflections [I > 2σ(I, and RwF 2, 0.1391 for all 3152 reflections. CCDC-648306
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2) = 0.1391 for all 3152 reflections. CCDC-648306.
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26
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53749084884
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C14H11N3·H2O: The data set was collected with a Nonius-Bruker Kappa CCD diffractometer by using Mo-KL2,3 radiation. C14H13N3O (M, 239.3, orthorhombic, space group P212 121, Dcalcd, 1.287 g cm-3, a, 5.6859(5) Å, b, 8.0090(5) Å, c, 27.1194(16) Å, V, 1234.97(15) Å3, Z, 4, γ, 0.71069 Å, μ, 0.084 mm-1, T, 120 K, R(F2, 0.0471 for 4698 observed reflections [I > 2σ(I, and RwF2, 0.1141 for all 5212 reflections. CCDC-698305
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2) = 0.1141 for all 5212 reflections. CCDC-698305.
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