Information card for entry 4312766

Structure parameters

• Formula: C16 H42 Cl18 N5 Nb6
• Calculated formula: C16 H42 Cl18 N5 Nb6
• SMILES: C[N+](C)(C)C.C[N+](C)(C)C.C(#N)C.[Cl]1[Nb]23([Cl][Nb]45([Cl][Nb]6([Cl][Nb]7([Cl][Nb]([Cl]2)([Cl]6)([Cl][Nb]1([Cl]7)([Cl]4)Cl)Cl)([Cl]5)Cl)([Cl]3)Cl)Cl)Cl.C[N+](C)(C)C.C(#N)C
• Title of publication: Octahedral Niobium Chloride Clusters as Building Blocks of Templated Prussian Blue Framework Analogues
• Authors of publication: Bangbo Yan; Huajun Zhou; Abdessadek Lachgar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8818 - 8822
• a: 22.731 ± 0.003 Å
• b: 9.1692 ± 0.0011 Å
• c: 23.901 ± 0.003 Å
• α: 90°
• β: 109.906 ± 0.009°
• γ: 90°
• Cell volume: 4683.9 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No