Information card for entry 7011994

Structure parameters

• Formula: C39 H50 B N8 O9 Re S2
• Calculated formula: C39 H48 B N8 O9 Re S2
• SMILES: [BH]12[H][Re](C#[O])([S]=C3N1C=C(C(=O)N1CCN(CC1)c1ccccc1OC)N3C)(C#[O])(C#[O])[S]=C1N2C=C(C(=O)N2CCN(CC2)c2c(OC)cccc2)N1C.C1CCCO1.O
• Title of publication: Rhenium(I) tricarbonyl complexes with mercaptoimidazolylborate ligands bearing piperazine fragments
• Authors of publication: Raquel Garcia; Yong-Heng Xing; António Paulo; Ângela Domingos; Isabel Santos
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 22
• Pages of publication: 4236 - 4241
• a: 18.068 ± 0.003 Å
• b: 27.733 ± 0.004 Å
• c: 9.15 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4584.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.16
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.3496
• Weighted residual factors for significantly intense reflections: 0.1487
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No