Information card for entry 4326331

Structure parameters

• Formula: C33 H32 B4 Fe6 Mo2 O13 Se2
• Calculated formula: C33 H31 B4 Fe6 Mo2 O13 Se2
• SMILES: [Mo]123456789([Mo]%10%11%12%13%14%15%16%17([Se]1[Fe]1%18%19%20%21%224%12([Fe]4%12%23%243%11([Se]2%10)([Fe]23%18([Fe]%10%11%18([Fe]%25%26%271([Fe]14%10([B]%19%122%11%25([B]%13%20%23%261)[BH]%213%18%27)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([B]5%22%24)(C#[O])C#[O])C#[O])C#[O])[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C
• Title of publication: Synthesis, Characterization, and Electronic Structure of New Type of Heterometallic Boride Clusters
• Authors of publication: Shubhankar Kumar Bose; K. Geetharani; Satyanarayan Sahoo; K. Hari Krishna Reddy; Babu Varghese; Eluvathingal D. Jemmis; Sundargopal Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9414 - 9422
• a: 13.6872 ± 0.0004 Å
• b: 18.8944 ± 0.0005 Å
• c: 16.9128 ± 0.0005 Å
• α: 90°
• β: 92.191 ± 0.003°
• γ: 90°
• Cell volume: 4370.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No