Information card for entry 4317943

Structure parameters

• Formula: C56 H64 B2 N8 O8 P2 Re2 S4
• Calculated formula: C56 H64 B2 N8 O8 P2 Re2 S4
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([S]=C2N(C=CN2C)[BH2]N2C(N(C=C2)C)=[S]1)[P](CC[P]([Re]1(C#[O])(C#[O])(C#[O])[S]=C2N([BH2]N3C(N(C=C3)C)=[S]1)C=CN2C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C1CCCO1.C1CCCO1
• 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: 10.0319 ± 0.0012 Å
• b: 13.517 ± 0.003 Å
• c: 23.508 ± 0.003 Å
• α: 90°
• β: 98.706 ± 0.012°
• γ: 90°
• Cell volume: 3151 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1072
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections: 0.1215
• Weighted residual factors for significantly intense reflections: 0.0808
• Goodness-of-fit parameter for all reflections: 1.094
• Goodness-of-fit parameter for significantly intense reflections: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No