Information card for entry 4505116

Structure parameters

• Formula: C40 H30 N2
• Calculated formula: C40 H30 N2
• SMILES: N1(c2c(C3(c4ccc5c6c(ccc(c46)C43c3ccccc3N(c3ccccc43)C)CC5)c3c1cccc3)cccc2)C
• Title of publication: Exceptionally Large Difference in Bond Length among Conformational Isomorphs of a Hexaphenylethane Derivative with a Dispiropyracene Skeleton†
• Authors of publication: Kawai, Hidetoshi; Takeda, Takashi; Fujiwara, Kenshu; Inabe, Tamotsu; Suzuki, Takanori
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2256
• a: 17.699 ± 0.003 Å
• b: 18.111 ± 0.003 Å
• c: 18.844 ± 0.003 Å
• α: 111.183 ± 0.002°
• β: 93.828 ± 0.001°
• γ: 102.13 ± 0.002°
• Cell volume: 5438.6 ± 1.6 ų
• Cell temperature: 93.1 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 significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.721
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No