Information card for entry 2240261

Structure parameters

• Chemical name: Bromido-<i>fac</i>-tricarbonyl[5-phenyl-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>,<i>N</i>']rhenium(I)
• Formula: C16 H10 Br N4 O3 Re
• Calculated formula: C16 H10 Br N4 O3 Re
• SMILES: [Re]1(Br)([n]2c(cccc2)c2[n]1[nH]c(n2)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Crystal structure of bromido-<i>fac</i>-tricarbonyl[5-phenyl-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>,<i>N</i>']rhenium(I)
• Authors of publication: Piletska, Kseniia; Domasevitch, Konstantin V.; Shtemenko, Alexander V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 587 - 589
• a: 20.8082 ± 0.0015 Å
• b: 7.2521 ± 0.0004 Å
• c: 24.386 ± 0.002 Å
• α: 90°
• β: 111.599 ± 0.007°
• γ: 90°
• Cell volume: 3421.5 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes