Information card for entry 2014682

Structure parameters

• Formula: C18 H16 Br N2 O5 Re
• Calculated formula: C18 H16 Br N2 O5 Re
• SMILES: [Re]1(Br)([n]2ccccc2CN2C(=[O]1)c1c(C2)cccc1)(C#[O])(C#[O])C#[O].OC
• Title of publication: <i>fac</i>-Bromotricarbonyl[2-(2-pyridylmethyl)-2,3-dihydro-1<i>H</i>-isoindol-1-one]rhenium(I) methanol solvate
• Authors of publication: Wei, Lihui; Zubieta, Jon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m95 - m97
• a: 7.3195 ± 0.0007 Å
• b: 15.5186 ± 0.0014 Å
• c: 16.424 ± 0.0015 Å
• α: 90°
• β: 94.182 ± 0.002°
• γ: 90°
• Cell volume: 1860.6 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0348
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No