Information card for entry 7046284

Structure parameters

• Formula: C18.04 H44.04 Mo3 N6 Na2 O22 S
• Calculated formula: C18.04 H44.04 Mo3 N6 Na2 O22 S
• SMILES: C1(C(=O)O[Mo]23([n]4c[nH]cc4)(O[Mo]45([n]6c[nH]cc6)(O[Mo]6([n]7c[nH]cc7)(O2)([S]35)OC(C(=O)O6)C)OC(C(O4)=O)C)O1)C.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O
• 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: 12.4659 ± 0.0007 Å
• b: 12.7032 ± 0.0007 Å
• c: 14.8254 ± 0.0009 Å
• α: 105.896 ± 0.005°
• β: 94.713 ± 0.005°
• γ: 119.364 ± 0.006°
• Cell volume: 1901.1 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No