Information card for entry 2220861

Structure parameters

• Chemical name: <i>fac</i>-[<i>N</i>,<i>N</i>'-Bis(3-chloro-2-fluorobenzylidene)ethylenediamine]bromidotricarbonylrhenium(I)
• Formula: C19 H12 Br Cl2 F2 N2 O3 Re
• Calculated formula: C19 H12 Br Cl2 F2 N2 O3 Re
• SMILES: [Re]1(Br)([N](=Cc2c(F)c(Cl)ccc2)CC[N]1=Cc1c(F)c(Cl)ccc1)(C#[O])(C#[O])C#[O]
• Title of publication: <i>fac</i>-[<i>N</i>,<i>N</i>'-Bis(3-chloro-2-fluorobenzylidene)ethylenediamine]bromidotricarbonylrhenium(I)
• Authors of publication: Kia, Reza; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: m192 - m193
• a: 7.3238 ± 0.0003 Å
• b: 12.3077 ± 0.0004 Å
• c: 13.1984 ± 0.0005 Å
• α: 116.504 ± 0.002°
• β: 99.707 ± 0.002°
• γ: 90.404 ± 0.002°
• Cell volume: 1044.84 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes