Information card for entry 7005188

Structure parameters

• Formula: C20 H20 Cl4 N12 O3 Re2
• Calculated formula: C20 H20 Cl4 N12 O3 Re2
• SMILES: c1[n]2[Re](O[Re]3([n]4cccn4C(n4ccc[n]34)n3cccn3)(=O)(Cl)Cl)(=O)(Cl)([n]3cccn3C(n2cc1)n1cccn1)Cl
• 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: 9.73 ± 0.0003 Å
• b: 13.4343 ± 0.0005 Å
• c: 10.8514 ± 0.0004 Å
• α: 90°
• β: 95.9521 ± 0.0016°
• γ: 90°
• Cell volume: 1410.8 ± 0.09 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: 0.0781
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.0311
• Weighted residual factors for all reflections included in the refinement: 0.0311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No