Information card for entry 1549341

Structure parameters

• Chemical name: 9-(3,5-Dimethylbenzylidene)-8-(3,5-dimethylphenyl)-1,3,5,7-tetraphenyl-2,4,7,8-tetrahydro-4,7-methanoazulene acetonitrile disolvate
• Formula: C56 H50 N2
• Calculated formula: C56 H50 N2
• SMILES: C1(=C2C(=C(C1)c1ccccc1)[C@H]1C(=C[C@@]([C@H]2c2cc(cc(c2)C)C)(/C1=C/c1cc(cc(c1)C)C)c1ccccc1)c1ccccc1)c1ccccc1.CC#N.CC#N.C1(=C2C(=C(C1)c1ccccc1)[C@@H]1C(=C[C@]([C@@H]2c2cc(cc(c2)C)C)(/C1=C/c1cc(cc(c1)C)C)c1ccccc1)c1ccccc1)c1ccccc1.CC#N.CC#N
• Title of publication: 9-(3,5-Dimethylbenzylidene)-8-(3,5-dimethylphenyl)-1,3,5,7-tetraphenyl-2,4,7,8-tetrahydro-4,7-methanoazulene acetonitrile disolvate
• Authors of publication: Adas, Sonya K.; Peloquin, Andrew J.; Iacono, Scott T.; Balaich, Gary J.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 4
• Pages of publication: x180553
• a: 10.4026 ± 0.0003 Å
• b: 13.6115 ± 0.0004 Å
• c: 16.5769 ± 0.0006 Å
• α: 105.502 ± 0.002°
• β: 105.796 ± 0.002°
• γ: 94.038 ± 0.002°
• Cell volume: 2150.3 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0956
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes