Information card for entry 4311152

Structure parameters

• Formula: C56 H116 As8 K3 N8 Nb O18
• Calculated formula: C56 H116 As8 K3 N8 Nb O18
• SMILES: [Nb]1234567[As]8[As]4[As]2[As]1[As]3[As]5[As]7[As]68.[K]1234567[N]89CC[O]4CC[O]3CC[N]1(CC[O]7CC[O]6CC8)CC[O]2CC[O]5CC9.[K]1234567[N]89CC[O]6CC[O]5CC[N]1(CC[O]7CC[O]4CC9)CC[O]3CC[O]2CC8.[K]1234567[N]89CC[O]5CC[O]7CC[N]1(CC[O]6CC[O]3CC8)CC[O]2CC[O]4CC9.NCCN
• Title of publication: Gas Phase, Solution, and Solid State Alkali Ion Binding by the [NbE8]3- (E = As, Sb) Complexes: Synthesis, Structure, and Spectroscopy
• Authors of publication: Banu Kesanli; James Fettinger; Brian Scott; Bryan Eichhorn
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3840 - 3846
• a: 18.243 ± 0.004 Å
• b: 23.09 ± 0.004 Å
• c: 19.265 ± 0.004 Å
• α: 90°
• β: 91.01°
• γ: 90°
• Cell volume: 8114 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No