Information card for entry 2010845

Structure parameters

• Formula: C21 H16 N4 O4
• Calculated formula: C21 H16 N4 O4
• SMILES: O=N(=O)c1cc(C#N)cc(N(=O)=O)c1.n1(c2ccccc2c2ccccc12)CC
• Title of publication: Charge-transfer complexes of <i>N</i>-methyl-and <i>N</i>-ethylcarbazole with 3,5-dinitrobenzonitrile
• Authors of publication: Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: e147 - e148
• a: 16.227 ± 0.002 Å
• b: 6.982 ± 0.002 Å
• c: 17.435 ± 0.002 Å
• α: 90°
• β: 107.3 ± 0.01°
• γ: 90°
• Cell volume: 1886 ± 0.6 ų
• Cell temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes