Information card for entry 4023337

Structure parameters

• Formula: C60 H42
• Calculated formula: C60 H42
• Title of publication: Conformational Isomers from Rotation of Diacetylenic Bond in an Ethynylpyrene-Substituted Molecular Hinge
• Authors of publication: Sethuraman Sankararaman; Gandikota Venkataramana; Babu Varghese
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 2404 - 2407
• a: 18.431 ± 0.002 Å
• b: 11.8956 ± 0.0014 Å
• c: 19.474 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4269.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.1174
• Weighted residual factors for significantly intense reflections: 0.4286
• Weighted residual factors for all reflections included in the refinement: 0.4362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.363
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No