Information card for entry 7711712

Structure parameters

• Formula: C14 H17 Mo2 N3 O9 S2
• Calculated formula: C14 H17 Mo2 N3 O9 S2
• SMILES: [Mo]12(S[Mo]3(S1)(OC(=O)CO3)=O)([OH]CC(=O)O2)([OH2])=O.[nH+]1c(Nc2ncccc2)cccc1
• Title of publication: Binuclear, tetranuclear and hexadecanuclear thio-oxomolybdenum(V/IV) glycolates with selective adsorptions of gases.
• Authors of publication: Lin, Rong-Yan; Deng, Lan; An, Dong-Li; Zhou, Zhao-Hui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 562 - 571
• a: 6.8529 ± 0.0003 Å
• b: 10.7593 ± 0.0004 Å
• c: 14.1435 ± 0.0006 Å
• α: 74.526 ± 0.003°
• β: 85.918 ± 0.003°
• γ: 89.947 ± 0.003°
• Cell volume: 1002.31 ± 0.07 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No