Information card for entry 7244500

Structure parameters

• Formula: C59 H77 N O8
• Calculated formula: C59 H77 N O8
• SMILES: c1c(c(OCC)cc(OCC)c1)C12CC3(c4c(OCC)cc(OCC)cc4)CC(c4c(OCC)cc(OCC)cc4)(CC(c4c(OCC)cc(OCC)cc4)(C3)C1)C2.c1([C@H](CC)N)ccccc1
• 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: 14.4846 ± 0.0004 Å
• b: 14.6777 ± 0.0005 Å
• c: 15.3743 ± 0.0005 Å
• α: 66.81 ± 0.003°
• β: 80.771 ± 0.003°
• γ: 62.298 ± 0.003°
• Cell volume: 2659.08 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No