Information card for entry 7231944

Structure parameters

• Formula: C21 H12 Br Cl2 F6 N2 O3 Re
• Calculated formula: C21 H12 Br Cl2 F6 N2 O3 Re
• Title of publication: New rhenium-tricarbonyl complexes bearing halogen-substituted bidentate ligands: structural, computational and Hirshfeld surfaces studies
• Authors of publication: Kia, Reza; Mahmoudi, Soheil; Raithby, Paul R.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 1
• Pages of publication: 77
• a: 9.6938 ± 0.0001 Å
• b: 12.9012 ± 0.0002 Å
• c: 22.2519 ± 0.0003 Å
• α: 90°
• β: 91.119 ± 0.001°
• γ: 90°
• Cell volume: 2782.33 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No