Information card for entry 1503317

Structure parameters

• Formula: C22 H16 N2
• Calculated formula: C22 H16 N2
• SMILES: C(#N)C(=C1C(=C(c2ccccc2)C(=C1C)c1ccccc1)C)C#N
• 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: 11.7567 ± 0.0009 Å
• b: 11.2192 ± 0.0008 Å
• c: 24.6046 ± 0.0018 Å
• α: 90°
• β: 91.951 ± 0.001°
• γ: 90°
• Cell volume: 3243.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No