Information card for entry 7029518

Structure parameters

• Formula: C17 H18 Cl2 Mo2 N4 S8
• Calculated formula: C17 H18 Cl2 Mo2 N4 S8
• SMILES: [Mo]1234[Mo]([S]=C5N3C(=S)CC5)([S]=C3N4C(=S)CC3)(N3C(=[S]2)CCC3=S)N2C(=[S]1)CCC2=S.ClCCl
• Title of publication: Electronic tuning of Mo2(thioamidate)4 complexes through π-system substituents and cis/trans isomerism.
• Authors of publication: Dolinar, Brian S.; Berry, John F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 16
• Pages of publication: 6165 - 6176
• a: 16.322 ± 0.006 Å
• b: 10.791 ± 0.004 Å
• c: 16.081 ± 0.007 Å
• α: 90°
• β: 105.44 ± 0.03°
• γ: 90°
• Cell volume: 2730.1 ± 1.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.296
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No