Information card for entry 2015526

Structure parameters

• Chemical name: bis(pyridinium) (tetrachloro-oxo-pyridine-κN)niobate(V) chloride
• Formula: C15 H17 Cl5 N3 Nb O
• Calculated formula: C15 H17 Cl5 N3 Nb O
• SMILES: [Nb](Cl)(Cl)(Cl)(Cl)(=O)[n]1ccccc1.[Cl-].[nH+]1ccccc1.[nH+]1ccccc1
• Title of publication: A long Nb=O double bond in bis(pyridinium) tetrachlorooxo(pyridine-κ<i>N</i>)niobate(V) chloride
• Authors of publication: Guzei, Ilia A.; Saulys, Dovas A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m369 - m371
• a: 7.6122 ± 0.0009 Å
• b: 20.091 ± 0.002 Å
• c: 13.8061 ± 0.0016 Å
• α: 90°
• β: 99.328 ± 0.002°
• γ: 90°
• Cell volume: 2083.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0315
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes