Information card for entry 7020523

Structure parameters

• Formula: C40 H168 Cl2 Cr2 N10 Nb10 O56
• Calculated formula: C40 H168 Cl2 Cr2 N10 Nb10 O56
• SMILES: C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.O=[Nb]1234O[Nb]567(=O)[O]89%104[Nb]4%11(=O)(O1)[O]5[Cr]15%12%13[O]%14%15%16%17[Nb]%18%19%20(=O)O[Nb]%21%22%15(=O)[O]%15[Cr]8%23([O]5%11%21)([OH][Nb]%10(=O)(O3)(O6)O[Nb]9(O2)(O4)(=O)[OH]%23)[O]17[Nb]%16%15(O%19)(=O)O[Nb]%17(O%20)(=O)([OH]%13)O[Nb]%14(O%18)(O%22)(=O)[OH]%12.[Cl-].O.O.O.O.O.O.O.O.O.O.O.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[Cl-].O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A new class of soluble and stable transition-metal-substituted polyoxoniobate: [Cr(2)(OH)(4)Nb(10)O(30)](8-).
• Authors of publication: Son, Jung-Ho; Ohlin, C André; Casey, William H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 41
• Pages of publication: 12674 - 12677
• a: 11.9543 ± 0.0005 Å
• b: 12.7933 ± 0.0006 Å
• c: 17.4275 ± 0.0008 Å
• α: 76.505 ± 0.001°
• β: 86.802 ± 0.001°
• γ: 73.545 ± 0.001°
• Cell volume: 2485.39 ± 0.19 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No