Information card for entry 2237057

Structure parameters

• Chemical name: Bis(butane-1,4-diammonium) di-μ-oxido-bis[trifluoridooxidomolybdate(V)] monohydrate
• Formula: C8 H30 F6 Mo2 N4 O5
• Calculated formula: C8 H30 F6 Mo2 N4 O5
• SMILES: C(CCC[NH3+])[NH3+].F[Mo]12(F)(F)(O[Mo]2(F)(F)(F)(O1)=O)=O.O.C(CCC[NH3+])[NH3+]
• Title of publication: Bis(butane-1,4-diammonium) di-μ-oxido-bis[trifluoridooxidomolybdate(V)] monohydrate
• Authors of publication: Lhoste, J.; Hemon-Ribaud, A.; Maisonneuve, V.; Jobic, S.; Bujoli-Doeuff, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1520
• a: 8.01 ± 0.002 Å
• b: 8.788 ± 0.002 Å
• c: 14.294 ± 0.004 Å
• α: 90°
• β: 103.019 ± 0.012°
• γ: 90°
• Cell volume: 980.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes