Information card for entry 1556666

Structure parameters

• Formula: C23 H38 B4 Fe O3 W2
• Calculated formula: C23 H38 B4 Fe O3 W2
• SMILES: [W]123456789%10%11([c]%12([c]4([c]3([c]2([c]1%12C)C)C)C)C)[W]1234%12%13%14%15%16%17([c]%18([c]1([c]2([c]3([c]4%18C)C)C)C)C)[Fe]5(C#[O])(C#[O])(C#[O])([BH]6%12([H]%13)[H]7)[BH]%11%17[BH]%10%16[BH]8%14([H]%15)[H]9
• Title of publication: Synthesis, Structures and Chemistry of the Metallaboranes of Group 4-9 with M2B5 Core Having a Cross Cluster M-M Bond
• Authors of publication: Bag, R.; Saha, S.; Borthakur, R.; Mondal, B.; Roisnel, T.; Dorcet, V.; Halet, J.-F.; Ghosh, S.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 27
• a: 11.6885 ± 0.0013 Å
• b: 16.2795 ± 0.0016 Å
• c: 15.0773 ± 0.0017 Å
• α: 90°
• β: 110.538 ± 0.004°
• γ: 90°
• Cell volume: 2686.6 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0421
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No