Information card for entry 4337644

Structure parameters

• Formula: C21 H8 Br2 Cl N4 O3 Re
• Calculated formula: C21 H8 Br2 Cl N4 O3 Re
• SMILES: [Re]1(Cl)([n]2cccc3c4nc5c(nc4c4c([n]1ccc4)c23)cc(Br)c(Br)c5)(C#[O])(C#[O])C#[O]
• Title of publication: Re(I) Complexes of Substituted dppz: A Computational and Spectroscopic Study.
• Authors of publication: van der Salm, Holly; Fraser, Michael G.; Horvath, Raphael; Cameron, Scott A.; Barnsley, Jonathan E.; Sun, Xue-Zhong; George, Michael W.; Gordon, Keith C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 3126 - 3140
• a: 13.193 ± 0.005 Å
• b: 14.854 ± 0.005 Å
• c: 14.913 ± 0.005 Å
• α: 94.93 ± 0.005°
• β: 106.802 ± 0.005°
• γ: 100.213 ± 0.005°
• Cell volume: 2724 ± 1.7 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No