Information card for entry 1503319

Structure parameters

• Formula: C20 H14 N2 O
• Calculated formula: C20 H14 N2 O
• SMILES: OC1(c2ccccc2)C(=CC(=C(C#N)C#N)C1)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: 10.6357 ± 0.0002 Å
• b: 12.4031 ± 0.0002 Å
• c: 22.803 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3008.07 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No