Information card for entry 4302085

Structure parameters

• Formula: C14 H11 B N3 O3 Re S3
• Calculated formula: C14 H11 B N3 O3 Re S3
• SMILES: [Re]1([S]=c2n(ccn2[BH2]n2c(=[S]1)sc1c2cccc1)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: 7.1208 ± 0.0002 Å
• b: 9.596 ± 0.0004 Å
• c: 13.8327 ± 0.0004 Å
• α: 84.516 ± 0.004°
• β: 89.863 ± 0.001°
• γ: 68.333 ± 0.001°
• Cell volume: 873.85 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No