Information card for entry 2012242

Structure parameters

• Common name: tricarbonyl-methyltris(pyrazol-1-yl)methane rhenium(I) iodide ethanol hemisolvate
• Chemical name: tricarbonyl-methyltris(pyrazol-1-yl)methane rhenium(I) iodide ethanol solvate
• Formula: C15 H15 I N6 O3.5 Re
• Calculated formula: C15 H12 I N6 O3.5 Re
• Title of publication: Tricarbonyl[1,1',1''-ethylidynetris(pyrazole-κ<i>N</i>^2^)]rhenium(I) bromide and tricarbonyl[methylidynetris(pyrazole-κ<i>N</i>^2^)]rhenium(I) iodide ethanol hemisolvate
• Authors of publication: Gibson, Dorothy H.; Mashuta, Mark S.; He, Haiyang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1135 - 1137
• a: 12.361 ± 0.003 Å
• b: 11.803 ± 0.002 Å
• c: 15.543 ± 0.003 Å
• α: 90°
• β: 108.83 ± 0.03°
• γ: 90°
• Cell volume: 2146.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• 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: 0.056
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No