Information card for entry 4310196

Structure parameters

• Formula: C20 H12 Mn2 O6 S4
• Calculated formula: C20 H12 Mn2 O6 S4
• SMILES: [Mn]12([S]3[Mn]4([S]2c2c([S]4[S]1c1c3cc(cc1)C)ccc(c2)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Dithiolate Complexes of Manganese and Rhenium: X-ray Structure and Properties of an Unusual Mixed Valence Cluster Mn3(CO)6(μ-η2-SCH2CH2CH2S)3
• Authors of publication: Noorjahan Begum; Md. Iqbal Hyder; Shariff E. Kabir; G. M. Golzar Hossain; Ebbe Nordlander; Dalia Rokhsana; Edward Rosenberg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9887 - 9894
• a: 9.6392 ± 0.0003 Å
• b: 11.121 ± 0.0004 Å
• c: 12.2659 ± 0.0002 Å
• α: 112.537 ± 0.0016°
• β: 102.68 ± 0.0017°
• γ: 97.6174 ± 0.0014°
• Cell volume: 1150.07 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No