Information card for entry 7244492

Structure parameters

• Formula: C59 H76 O9
• Calculated formula: C59 H76 O9
• SMILES: CC[C@@H](c1ccccc1)O.C12(CC3(CC(CC(C1)(C3)c1c(cc(cc1)OCC)OCC)(C2)c1c(cc(cc1)OCC)OCC)c1c(cc(cc1)OCC)OCC)c1c(cc(cc1)OCC)OCC
• Title of publication: Structure and absolute configuration of liquid molecules based on adamantane derivative cocrystallization
• Authors of publication: Ou, Guang-Chuan; Chen, Hai-Yang; Wang, Qiong; Zhou, Qiang; Zeng, Fei
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 6459 - 6462
• a: 14.494 ± 0.00019 Å
• b: 14.6906 ± 0.00018 Å
• c: 15.1758 ± 0.0002 Å
• α: 66.8377 ± 0.0012°
• β: 81.2331 ± 0.0011°
• γ: 63.0183 ± 0.0013°
• Cell volume: 2646.14 ± 0.07 ų
• Cell temperature: 149.98 ± 0.1 K
• Ambient diffraction temperature: 149.98 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No