Information card for entry 4079245

Structure parameters

• Formula: C35 H39 B2 Fe2 O6 Ru2
• Calculated formula: C35 H39 B2 Fe2 O6 Ru2
• SMILES: [B]1234[C]56([C]78([BH]9%10[Fe]%11%12157(C#[O])(C#[O])C(=O)[Ru]157%13%144%12([c]4([c]1([c]5([c]7([c]%134C)C)C)C)C)C(=O)[Fe]29%11%14(C#[O])(C#[O])[Ru]1245368%10[c]3([c]5([c]4([c]2([c]13C)C)C)C)C)c1ccccc1)C
• Title of publication: Synthesis and Characterization of Novel Ruthenaferracarboranes from Photoinsertion of Alkynes into a Ruthenaferraborane
• Authors of publication: Geetharani, K.; Ramkumar, V.; Ghosh, Sundargopal
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6381
• a: 10.0672 ± 0.0003 Å
• b: 17.0051 ± 0.0004 Å
• c: 20.5756 ± 0.0005 Å
• α: 90°
• β: 97.353 ± 0.001°
• γ: 90°
• Cell volume: 3493.45 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0317
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No