Information card for entry 4350520

Structure parameters

• Formula: C39 H40 B7 O P2 Re
• Calculated formula: C39 H40 B7 O P2 Re
• SMILES: [Re]12345(C#[O])([H][BH]674[BH]481[BH]19%10[BH]24[BH]231[BH]139[BH]68%10[CH]73[CH]521)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Dual fluorescence from an isonido ReIII rhenacarborane phosphine complex, [7,10-mu-H-7-CO-7,7-(PPh3)2-isonido-7,8,9-ReC2B7H9].
• Authors of publication: Buckner, Steven W.; Fischer, Matthew J.; Jelliss, Paul A.; Luo, Rensheng; Minteer, Shelley D.; Rath, Nigam P.; Siemiarczuk, Aleksander
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7339 - 7347
• a: 10.2488 ± 0.0003 Å
• b: 21.7109 ± 0.0007 Å
• c: 16.2333 ± 0.0005 Å
• α: 90°
• β: 98.594 ± 0.002°
• γ: 90°
• Cell volume: 3571.53 ± 0.19 ų
• Cell temperature: 165 ± 2 K
• Ambient diffraction temperature: 165 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No