Information card for entry 2012241

Structure parameters

• Common name: tricarbonyl-tris(pyrazol-1-yl)methane rhenium(I) bromide
• Chemical name: tricarbonyl-tris(pyrazol-1-yl)methane rhenium(I) bromide
• Formula: C13 H10 Br N6 O3 Re
• Calculated formula: C13 H10 Br N6 O3 Re
• SMILES: [Re]12([n]3n(C(n4[n]1ccc4)n1[n]2ccc1)ccc3)(C#[O])(C#[O])C#[O].[Br-]
• 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: 21.565 ± 0.004 Å
• b: 9.002 ± 0.002 Å
• c: 18.396 ± 0.004 Å
• α: 90°
• β: 105.93 ± 0.03°
• γ: 90°
• Cell volume: 3434 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No