Information card for entry 1503316

Structure parameters

• Formula: C40 H24 N4
• Calculated formula: C40 H24 N4
• SMILES: C1(=C(C#N)C#N)[C@H]2[C@@H]3C(=C(C#N)C#N)C=C(c4ccccc4)[C@]3(c3ccccc3)[C@@H]1C(=C2c1ccccc1)c1ccccc1.C1(=C(C#N)C#N)[C@@H]2[C@H]3C(=C(C#N)C#N)C=C(c4ccccc4)[C@@]3(c3ccccc3)[C@H]1C(=C2c1ccccc1)c1ccccc1
• Title of publication: Synthesis, reactivity, and electronic properties of 6,6-dicyanofulvenes.
• Authors of publication: Andrew, Trisha L.; Cox, Jason R.; Swager, Timothy M.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 5302 - 5305
• a: 10.6995 ± 0.0009 Å
• b: 11.0327 ± 0.0009 Å
• c: 14.2428 ± 0.0012 Å
• α: 69.378 ± 0.003°
• β: 84.454 ± 0.003°
• γ: 67.575 ± 0.003°
• Cell volume: 1453.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No