Information card for entry 4333099

Structure parameters

• Formula: C12 H17 B N7 O2 Re
• Calculated formula: C12 H17 B N7 O2 Re
• SMILES: [Re]123(=O)([n]4n([BH](n5[n]1ccc5)n1[n]2ccc1)ccc4)OCCN3C
• 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: 10.458 ± 0.0002 Å
• b: 10.6516 ± 0.0003 Å
• c: 14.5438 ± 0.0004 Å
• α: 90°
• β: 96.703 ± 0.001°
• γ: 90°
• Cell volume: 1609.02 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0335
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No