Information card for entry 7205254

Structure parameters

• Formula: C42 H39 N9 O6
• Calculated formula: C42 H39 N9 O6
• SMILES: O=C1N(C)c2cc3N(C)C(=O)c4cc5N(C)C(=O)c6cc(N(C)C(=O)c(c3)c2)cc(N(C(=O)c2cc(cc1c2)C(=O)N(C)c(c5)c4)C)c6.N#CC.N#CC.N#CC
• 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: 9.133 ± 0.003 Å
• b: 19.628 ± 0.006 Å
• c: 22.662 ± 0.006 Å
• α: 90°
• β: 107.77 ± 0.01°
• γ: 90°
• Cell volume: 3869 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1482
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No