Information card for entry 4501234

Structure parameters

• Formula: C58 H90 N2 O6
• Calculated formula: C58 H90 N2 O6
• SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)N)C)C.O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)N)C)C.c1cccc2c1cccc2
• Title of publication: Deoxycholamide Crystalline Frameworks as a Platform of Highly-Efficient Fluorescence Materials
• Authors of publication: Hisaki, Ichiro; Murai, Taketoshi; Yabuguchi, Hirohide; Shigemitsu, Hajime; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4652
• a: 7.3377 ± 0.0003 Å
• b: 26.4525 ± 0.0009 Å
• c: 13.2866 ± 0.0005 Å
• α: 90°
• β: 91.334 ± 0.002°
• γ: 90°
• Cell volume: 2578.24 ± 0.17 ų
• Cell temperature: 213.1 K
• Ambient diffraction temperature: 213.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.3462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No