Information card for entry 4333098

Structure parameters

• Formula: C12 H16 B N6 O3 Re
• Calculated formula: C12 H16 B N6 O3 Re
• SMILES: [Re]123([n]4n([BH](n5[n]1ccc5)n1[n]2ccc1)ccc4)(=O)O[C@H](CO3)C
• 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: 8.3663 ± 0.0005 Å
• b: 8.3379 ± 0.0005 Å
• c: 11.3364 ± 0.0008 Å
• α: 90°
• β: 101.869 ± 0.003°
• γ: 90°
• Cell volume: 773.89 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No