Information card for entry 4317942

Structure parameters

• Formula: C13 H18 B N6 O3 Re S2
• Calculated formula: C13 H18 B N6 O3 Re S2
• SMILES: [Re]12([S]=C3N(C=CN3C)[BH2]2N2C(=S)N(C=C2)C)(NCCN1)(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: 8.4512 ± 0.0007 Å
• b: 11.591 ± 0.002 Å
• c: 11.98 ± 0.002 Å
• α: 117.409 ± 0.014°
• β: 98.312 ± 0.014°
• γ: 94.345 ± 0.014°
• Cell volume: 1017.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for all reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.053
• Goodness-of-fit parameter for all reflections: 1.13
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No