Information card for entry 7055385

Structure parameters

• Formula: C20 H17 N6 O3 Re
• Calculated formula: C20 H17 N6 O3 Re
• Title of publication: Photophysical and photochemical studies of tricarbonyl rhenium(i) N-heterocyclic carbene complexes containing azide and triazolate ligands
• Authors of publication: Simpson, Peter V.; Skelton, Brian W.; Raiteri, Paolo; Massi, Massimiliano
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5797
• a: 7.5348 ± 0.0005 Å
• b: 8.5333 ± 0.0004 Å
• c: 17.6251 ± 0.0012 Å
• α: 76.322 ± 0.005°
• β: 79.285 ± 0.005°
• γ: 69.702 ± 0.005°
• Cell volume: 1025.99 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No