Information card for entry 7046285

Structure parameters

• Formula: C16 H12 Mo6 Na6 O32
• Calculated formula: C16 H12 Mo6 Na6 O32
• SMILES: [Na+].O=C1C2CC(=O)O[Mo]34([O]2[Mo]25(O[Mo]67([O](C8C9=O)[Mo]%10(O9)(OC(=O)C8)([O]6[Mo]68(O%10)([O]7C(C(=O)O6)CC(=O)O8)=O)=O)(=O)O5)([O]5C6C(=O)O[Mo]5(OC(=O)C6)(=O)([O]32)O4)=O)(O1)=O.[Na+].[Na+].[Na+].[Na+].[Na+]
• Title of publication: Comparison of hydroxycarboxylato imidazole molybdenum(iv) complexes and nitrogenase protein structures: indirect evidence for the protonation of homocitrato FeMo-cofactors.
• Authors of publication: Wang, Si-Yuan; Jin, Wan-Ting; Chen, Hong-Bin; Zhou, Zhao-Hui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 22
• Pages of publication: 7412 - 7421
• a: 15.0786 ± 0.001 Å
• b: 18.8242 ± 0.001 Å
• c: 7.2176 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2048.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 44
• Hermann-Mauguin space group symbol: I m m 2
• Hall space group symbol: I 2 -2
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No