Information card for entry 4333097

Structure parameters

• Formula: C12 H16 B N6 O3 Re
• Calculated formula: C12 H16 B N6 O3 Re
• SMILES: [Re]123(=O)(OC[C@H](O1)C)[n]1n(ccc1)[BH](n1[n]2ccc1)n1[n]3ccc1
• Title of publication: Synthesis and Vibrational Circular Dichroism of Enantiopure Chiral Oxorhenium(V) Complexes Containing the Hydrotris(1-pyrazolyl)borate Ligand
• Authors of publication: Lassen, Peter R.; Guy, Laure; Karame, Iyad; Roisnel, Thierry; Vanthuyne, Nicolas; Roussel, Christian; Cao, Xiaolin; Lombardi, Rosina; Crassous, Jeanne; Freedman, Teresa B.; Nafie, Laurence A.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10230 - 10239
• a: 7.7937 ± 0.0004 Å
• b: 18.9861 ± 0.001 Å
• c: 31.4245 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4649.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.0349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No