Information card for entry 7014298

Structure parameters

• Formula: C12 H17 Br N3 O3 Re S
• Calculated formula: C12 H17 Br N3 O3 Re S
• SMILES: [Re]12([S](CCn3[n]2c(cc3C)C)CC[NH2]1)(C#[O])(C#[O])C#[O].[Br-]
• Title of publication: Coordination capabilities of pyrazolyl containing ligands towards the fac-[Re(CO)3]+ moiety
• Authors of publication: Isabel Santos; Susana Alves; Joao D. G. Correia; Angela Domingos; Antonio Paulo
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 4714 - 4719
• a: 12.7828 ± 0.0015 Å
• b: 9.3652 ± 0.0009 Å
• c: 14.9315 ± 0.0019 Å
• α: 90°
• β: 111.212 ± 0.01°
• γ: 90°
• Cell volume: 1666.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0734
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No