Information card for entry 2228320

Structure parameters

• Chemical name: μ-Oxido-bis{[2,2-bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)acetato-\ κ^3^<i>N</i>^2^,<i>O</i>,<i>N</i>^2'^]chloridooxidomolybdenum(V)} monohydrate
• Formula: C24 H32 Cl2 Mo2 N8 O8
• Calculated formula: C24 H32 Cl2 Mo2 N8 O8
• SMILES: [Mo]12(Cl)(=O)(O[Mo]34(Cl)(=O)OC(=O)C(n5[n]3c(cc5C)C)n3[n]4c(cc3C)C)OC(=O)C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C.O
• Title of publication: μ-Oxido-bis{[2,2-bis(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)acetato-κ^3^<i>N</i>^2^,<i>O</i>,<i>N</i>^2'^]chloridooxidomolybdenum(V)} monohydrate
• Authors of publication: Golobič, Amalija; Čeh, Boris
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1648 - m1649
• a: 14.6869 ± 0.0001 Å
• b: 20.6499 ± 0.0002 Å
• c: 21.0082 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6371.43 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.028
• Goodness-of-fit parameter for all reflections: 1.416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes