Information card for entry 4501233

Structure parameters

• Formula: C26 H44 N2 O3
• Calculated formula: C26 H44 N2 O3
• SMILES: O[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@@H](CCC(=O)N)C)[C@@]13C)CC[C@H]1[C@@]2(CC[C@@H](O)C1)C.N#CC
• 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: 7.27171 ± 0.00013 Å
• b: 13.271 ± 0.0003 Å
• c: 25.7839 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2488.22 ± 0.09 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No