Information card for entry 4070793

Structure parameters

• Formula: C25 H23 B N2 O3 P Re S
• Calculated formula: C25 H23 B N2 O3 P Re S
• SMILES: [Re]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([S]=c2n(ccn2C)[BH2][H]1)(C#[O])(C#[O])C#[O]
• Title of publication: Mixed-Ligand Rhenium Tricarbonyl Complexes Anchored on a (κ2-H,S) Trihydro(mercaptoimidazolyl)borate: A Missing Binding Motif for Soft Scorpionates
• Authors of publication: Videira, Margarida; Maria, Leonor; Paulo, António; Santos, Isabel C.; Santos, Isabel; Vaz, Pedro D.; Calhorda, Maria José
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1334
• a: 8.486 ± 0.002 Å
• b: 10.7559 ± 0.0019 Å
• c: 15.5117 ± 0.0015 Å
• α: 94.743 ± 0.011°
• β: 103.313 ± 0.012°
• γ: 109.504 ± 0.017°
• Cell volume: 1278.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No