Information card for entry 4303056

Structure parameters

• Formula: C21 H35 Cl N6 O9
• Calculated formula: C21 H31 Cl N6 O8
• SMILES: [Cl-].c1([nH+]c(nc(n1)N1CCC(CC1)C(=O)O)N1CCC(CC1)C(=O)O)N1CCC(CC1)C(=O)O.O.O
• Title of publication: Interpenetrating Polyhedral MOF with a Primitive Cubic Network Based on Supermolecular Building Blocks Constructed of a Semirigid C3-Symmetric Carboxylate Ligand
• Authors of publication: Xiaoliang Zhao; Haiyan He; Tuoping Hu; Fangna Dai; Daofeng Sun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8057 - 8059
• a: 8.222 ± 0.0007 Å
• b: 11.092 ± 0.0009 Å
• c: 14.4917 ± 0.0012 Å
• α: 75.071 ± 0.001°
• β: 82.961 ± 0.001°
• γ: 83.433 ± 0.001°
• Cell volume: 1262.65 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No