Information card for entry 4317941

Structure parameters

• Formula: C29 H27 B N4 O3 P Re S2
• Calculated formula: C29 H27 B N4 O3 P Re S2
• SMILES: [Re]1([S]=c2n(ccn2C)[BH2]n2c(=[S]1)n(cc2)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Reactivity of [Re{κ3-H(μ-H)B(timMe)2}(CO)3] (timMe= 2-Mercapto-1-methylimidazolyl) toward Neutral Substrates
• Authors of publication: Raquel Garcia; Ângela Domingos; António Paulo; Isabel Santos; Roger Alberto
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2422 - 2428
• a: 10.3595 ± 0.0004 Å
• b: 18.0988 ± 0.0012 Å
• c: 33.845 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6345.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1705
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections: 0.2627
• Weighted residual factors for significantly intense reflections: 0.102
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No