Information card for entry 4505117

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: 17.719 ± 0.002 Å
• b: 18.116 ± 0.002 Å
• c: 18.852 ± 0.003 Å
• α: 111.27 ± 0.002°
• β: 93.8 ± 0.002°
• γ: 102.006 ± 0.002°
• Cell volume: 5448.8 ± 1.2 ų
• Cell temperature: 123.1 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: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.576
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No