Information card for entry 2013140

Structure parameters

• Chemical name: μ~3~-oxo-oxopenta-μ-phosphato-diboron vanadium bis(1,4-diazonia[2.2.2]octane) monohydrate phosphoric acid solvate
• Formula: C12 H38 B2 N4 O27 P6 V
• Calculated formula: C12 H38 B2 N4 O27 P6 V
• SMILES: [V]12(OP(=O)(O3)O)(OP(=O)(O)O[B]34OP(=O)(O)O[B]3(OP(=O)(O1)O)[O]24)(OP(=O)(O3)O)=O.P(=O)(O)(O)O.O.[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC2)CC1
• Title of publication: (C~6~H~14~N~2~)~2~[VO(HPO~4~)~5~B~2~O]·H~2~O·H~3~PO~4~, a novel borophosphate cluster containing a single vanadium centre and linked by hydrogen bonds into a three-dimensional framework
• Authors of publication: Wikstad, Emma; Kritikos, Mikael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: m87 - m89
• a: 13.4882 ± 0.0015 Å
• b: 12.2569 ± 0.0013 Å
• c: 19.6281 ± 0.0018 Å
• α: 90°
• β: 94.113 ± 0.012°
• γ: 90°
• Cell volume: 3236.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.051
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes