Information card for entry 2206399

Structure parameters

• Chemical name: Di-μ-oxo-bis[(histidinato-κ^3^N,N,O)oxomolybdenum(V)] trihydrate
• Formula: C12 H22 Mo2 N6 O11
• Calculated formula: C12 H22 Mo2 N6 O11
• SMILES: [Mo]1234([Mo]56(OC(=O)[C@@H]([NH2]6)Cc6[n]5c[nH]c6)(O1)(O2)=O)(OC(=O)[C@@H]([NH2]4)Cc1[n]3c[nH]c1)=O.O.O.O
• Title of publication: Di-μ-oxo-bis[(histidinato-κ^3^<i>N</i>,<i>N</i>,<i>O</i>)oxomolybdenum(V)] trihydrate
• Authors of publication: Ping-Fan Wu; Dong-Sheng Li; Xiang-Gao Meng; Xiao-Lin Zhong; Jiang Chao; Yu-Lin Zhu; Yong-Ge Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m1553 - m1555
• a: 10.9594 ± 0.0012 Å
• b: 8.7222 ± 0.0009 Å
• c: 11.5783 ± 0.0012 Å
• α: 90°
• β: 113.136 ± 0.002°
• γ: 90°
• Cell volume: 1017.76 ± 0.19 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes