Information card for entry 4027783

Structure parameters

• Formula: C69 H77 O9
• Calculated formula: C69 H77 O9
• SMILES: c1(cc2c3c4c1c(c(c1c4c4c(cc1c1ccc(cc1)OC)c(c(c1c4c3c(c(c1)c1ccc(cc1)OC)c(c2OCCCC)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC)c1ccc(cc1)OC
• Title of publication: Functionalized Coronenes: Synthesis, Solid Structure, and Properties
• Authors of publication: Di Wu; Hua Zhang; Jinhua Liang; Haojie Ge; Chunyan Chi; Jishan Wu; Sheng Hua Liu; Jun Yin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 11319 - 11324
• a: 42.1835 ± 0.0012 Å
• b: 8.6921 ± 0.0002 Å
• c: 31.6239 ± 0.0008 Å
• α: 90°
• β: 99 ± 0.002°
• γ: 90°
• Cell volume: 11452.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.3468
• Weighted residual factors for all reflections included in the refinement: 0.3612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.684
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No