Information card for entry 1503529

Structure parameters

• Formula: C20 H18 N2
• Calculated formula: C20 H18 N2
• SMILES: C(=C(C#N)C#N)(CC1C=CC=CC=C1)CC1C=CC=CC=C1
• Title of publication: A bis(heptafulvenyl)-dicyanoethylene thermoswitch with two sites for ring closure.
• Authors of publication: Broman, Søren Lindbæk; Petersen, Anne Ugleholdt; Tortzen, Christian Gregers; Vibenholt, Johan; Bond, Andrew D.; Nielsen, Mogens Brøndsted
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 318 - 321
• a: 6.152 ± 0.0014 Å
• b: 9.748 ± 0.0013 Å
• c: 26.381 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1582.1 ± 0.5 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No