Information card for entry 7205253

Structure parameters

• Formula: C36 H42 N6 O12
• Calculated formula: C36 H30 N6 O12
• SMILES: O=C1N(c2cc3C(=O)N(c4cc5N(C(=O)c6cc(C(=O)N(c(c3)c2)C)cc(C(=O)N(c2cc(N(C(=O)c(c5)c4)C)cc1c2)C)c6)C)C)C.O.O.O.O.O.O
• Title of publication: Crystal structure of spherical aromatic amide: pseudopolymorphs and formation of infinite water cluster in the channel structure
• Authors of publication: Masu, Hyuma; Sagara, Yuko; Imabeppu, Fumiaki; Takayanagi, Hiroaki; Katagiri, Kosuke; Kawahata, Masatoshi; Tominaga, Masahide; Kagechika, Hiroyuki; Yamaguchi, Kentaro; Azumaya, Isao
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 406
• a: 9.207 ± 0.001 Å
• b: 24.232 ± 0.003 Å
• c: 17.811 ± 0.002 Å
• α: 90°
• β: 114.068 ± 0.005°
• γ: 90°
• Cell volume: 3628.2 ± 0.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No