Information card for entry 7014296

Structure parameters

• Formula: C17 H23 Br N5 O3 Re
• Calculated formula: C17 H23 Br N5 O3 Re
• SMILES: [Re]12([NH](CCn3[n]1c(cc3C)C)CCn1[n]2c(cc1C)C)(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: Susana Alves; António Paulo; João D. G. Correia; Ângela Domingos; Isabel Santos
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 4714 - 4719
• a: 8.6142 ± 0.0011 Å
• b: 15.622 ± 0.003 Å
• c: 17.244 ± 0.004 Å
• α: 114.52 ± 0.02°
• β: 92.647 ± 0.015°
• γ: 95.593 ± 0.012°
• Cell volume: 2091.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No