Information card for entry 4023668

Structure parameters

• Formula: C22 H14 N2
• Calculated formula: C22 H14 N2
• SMILES: C(#N)c1cc2c(cc1)[C@H]1[C@H]3[C@H]4[C@@H]2[C@@H]2[C@H]4[C@@]3(C#N)[C@H]1c1ccccc21.C(#N)c1cc2c(cc1)[C@@H]1[C@@H]3[C@@H]4[C@H]2[C@H]2[C@@H]4[C@]3(C#N)[C@@H]1c1ccccc21
• Title of publication: Formation of Cubane-like Photodimers from 2-Naphthalenecarbonitrile
• Authors of publication: Gui-Hong Liao; Lin Luo; Hong-Xia Xu; Xiao-Ling Wu; Lei Lei; Chen-Ho Tung; Li-Zhu Wu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7345 - 7348
• a: 9.6321 ± 0.0016 Å
• b: 14.005 ± 0.002 Å
• c: 12.814 ± 0.003 Å
• α: 90°
• β: 66.374 ± 0.002°
• γ: 90°
• Cell volume: 1583.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No