Information card for entry 7014297

Structure parameters

• Formula: C12 H18 Br N4 O3 Re
• Calculated formula: C12 H18 Br N4 O3 Re
• SMILES: [Re]12([NH2]CC[NH]1CCn1[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: 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: 8.627 ± 0.0011 Å
• b: 9.094 ± 0.0015 Å
• c: 10.7625 ± 0.0016 Å
• α: 88.582 ± 0.018°
• β: 85.696 ± 0.013°
• γ: 74.688 ± 0.014°
• Cell volume: 812.1 ± 0.2 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: 0.0366
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No