Information card for entry 7005190

Structure parameters

• Formula: C36 H31 Cl2 N4 O7 Re
• Calculated formula: C36 H31 Cl2 N4 O7 Re
• SMILES: [Re]12(Cl)(Cl)(=O)OC(=O)C(n3[n]1c(cc3c1ccccc1OC)c1ccccc1OC)n1[n]2c(cc1c1ccccc1OC)c1ccccc1OC
• Title of publication: Syntheses and structures of pyrazolylmethane complexes of rhenium(III), (IV) and (V).
• Authors of publication: Cowley, Andrew R.; Dilworth, Jonathan R.; Salichou, Maria
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 16
• Pages of publication: 1621 - 1629
• a: 11.7127 ± 0.0002 Å
• b: 16.3 ± 0.0003 Å
• c: 18.0939 ± 0.0003 Å
• α: 90°
• β: 98.4918 ± 0.0007°
• γ: 90°
• Cell volume: 3416.56 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 6
• 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: 0.0646
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No