Information card for entry 4341150

Structure parameters

• Formula: C19 H18 Fe2 O8 Ru S2
• Calculated formula: C19 H18 Fe2 O8 Ru S2
• SMILES: [Fe]12([Fe]([S]1C)([S]2[Ru]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Chemistry of diruthenium analogue of pentaborane(9) with heterocumulenes: toward novel trimetallic cubane-type clusters.
• Authors of publication: Anju, R. S.; Saha, Koushik; Mondal, Bijan; Dorcet, Vincent; Roisnel, Thierry; Halet, Jean-Francois; Ghosh, Sundargopal
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10527 - 10535
• a: 11.1094 ± 0.0004 Å
• b: 13.4574 ± 0.0004 Å
• c: 16.8649 ± 0.0006 Å
• α: 90°
• β: 103.093 ± 0.001°
• γ: 90°
• Cell volume: 2455.82 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No