Information card for entry 1557517

Structure parameters

• Chemical name: Nonacyclo[9.7.7.7^2,10^.0^1,11^.0^2,10^.0^3,8^.0^12,17^.0^19,24^.0^26,31^]dotriaconta-3,5,7,12,14,16,19,21,23,26,28,30-dodecaene
• Formula: C32 H24
• Calculated formula: C32 H24
• SMILES: c12ccccc1CC13c4ccccc4CC21C12Cc4c(cccc4)C32Cc2c1cccc2
• Title of publication: The head-to-head photodimer of indenoindene
• Authors of publication: Detert, Heiner; Jacobs, Nina; Schollmeyer, Dieter
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 3
• Pages of publication: x200307
• a: 9.3106 ± 0.0011 Å
• b: 8.7232 ± 0.0008 Å
• c: 13.4776 ± 0.0012 Å
• α: 90°
• β: 91.959 ± 0.008°
• γ: 90°
• Cell volume: 1093.99 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes