Information card for entry 4302087

Structure parameters

• Formula: C13 H12 B N6 O3 Re S
• Calculated formula: C13 H12 B N6 O3 Re S
• SMILES: [Re]12([S]=c3n(ccn3[BH](n3[n]1ccc3)n1[n]2ccc1)C)(C#[O])(C#[O])C#[O]
• Title of publication: Rhenium(I) Tricarbonyl Complexes with Poly(azolyl)borates Generated in Situ from an Organometallic Precursor Containing the B-H...Re Coordination Motif
• Authors of publication: Margarida Videira; Carolina Moura; Amitabha Datta; António Paulo; Isabel C. Santos; I. Santos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4251 - 4257
• a: 8.33 ± 0.0002 Å
• b: 15.7288 ± 0.0002 Å
• c: 12.8497 ± 0.0003 Å
• α: 90 ± 0.005°
• β: 91.243 ± 0.001°
• γ: 90 ± 0.005°
• Cell volume: 1683.18 ± 0.06 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: 0.0203
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No