Information card for entry 7009124

Structure parameters

• Formula: C6 H12 Mo N2 O S3
• Calculated formula: C6 H12 Mo N2 O S3
• SMILES: [Mo]123(SCC[N]3(CCS1)CCS2)N=O
• Title of publication: Molybdenum and tungsten complexes of the N(CH2CH2S)33− (NS3) ligand with oxide, sulfide, diazenide, hydrazide and nitrosyl co-ligands
• Authors of publication: Davies, Sian C.; Hughes, David L.; Richards, Raymond L.; Sanders, J. Roger
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 719
• a: 10.52 ± 0.0013 Å
• b: 13.435 ± 0.002 Å
• c: 7.9567 ± 0.0008 Å
• α: 90.41 ± 0.009°
• β: 101.23 ± 0.01°
• γ: 96.569 ± 0.01°
• Cell volume: 1095.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0401
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for all reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.0708
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.092
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No