Information card for entry 4337643

Structure parameters

• Formula: C26 H14 Br F6 N5 O3 P Re
• Calculated formula: C26 H14 Br F6 N5 O3 P Re
• 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: 8.487 ± 0.005 Å
• b: 20.06 ± 0.005 Å
• c: 15.743 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.278 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2628.5 ± 1.9 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 8
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No