Information card for entry 2201788

Structure parameters

• Chemical name: 9,10-Dicyano-dibenzoisobullvalene
• Formula: C20 H12 N2
• Calculated formula: C20 H12 N2
• SMILES: C1=Cc2c([C@H]3c4c([C@H]5[C@@]1([C@@]35C#N)C#N)cccc4)cccc2.C1=Cc2c([C@@H]3c4c([C@@H]5[C@]1([C@]35C#N)C#N)cccc4)cccc2
• Title of publication: 9,10-Dicyanodibenzoisobullvalene
• Authors of publication: Jones, Peter G.; Hopf, Henning; Witulkski, Bernhard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o169 - o170
• a: 6.722 ± 0.003 Å
• b: 9.154 ± 0.003 Å
• c: 12.143 ± 0.004 Å
• α: 96.85 ± 0.03°
• β: 90.65 ± 0.03°
• γ: 102.51 ± 0.03°
• Cell volume: 723.7 ± 0.5 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes