Information card for entry 2311361

Structure parameters

• Chemical name: Bromido-<i>fac</i>-tricarbonyl[5-(3,4,5-trimethoxyphenyl)-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]rhenium(I) methanol monosolvate
• Formula: C20 H20 Br N4 O7 Re
• Calculated formula: C20 H20 Br N4 O7 Re
• SMILES: [Re]1(Br)([n]2[nH]c(nc2c2[n]1cccc2)c1cc(OC)c(OC)c(OC)c1)(C#[O])(C#[O])C#[O].OC
• Title of publication: Crystal structure of bromido-<i>fac</i>-tricarbon-yl[5-(3,4,5-tri-meth-oxy-phen-yl)-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-κ²<i>N</i>²,<i>N</i>³]rhenium(I) methanol monosolvate.
• Authors of publication: Kharlova, Marharyta I.; Piletska, Kseniia O.; Domasevitch, Kostiantyn V.; Shtemenko, Alexander V.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 4
• Pages of publication: 484 - 487
• a: 10.9569 ± 0.0006 Å
• b: 11.0012 ± 0.0006 Å
• c: 11.9738 ± 0.0007 Å
• α: 69.073 ± 0.006°
• β: 75.593 ± 0.007°
• γ: 61.409 ± 0.006°
• Cell volume: 1178.37 ± 0.14 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections included in the refinement: 0.0339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No