Information card for entry 4505119

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: 17.767 ± 0.004 Å
• b: 18.158 ± 0.005 Å
• c: 18.879 ± 0.005 Å
• α: 111.22 ± 0.005°
• β: 93.872 ± 0.004°
• γ: 101.834 ± 0.002°
• Cell volume: 5490 ± 2 ų
• Cell temperature: 180.1 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: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.588
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No