Information card for entry 1512830

Structure parameters

• Formula: C19 H16 Cl N4 O3 Re
• Calculated formula: C19 H16 Cl N4 O3 Re
• SMILES: C12N(C=CN1c1c(cc(cc1C)C)C)c1[n](cccn1)[Re]=2(C#[O])(C#[O])(C#[O])Cl
• Title of publication: Synthesis, structure and luminescent properties of rhenium(I) carbonyl complexes containing pyrimidine-functionalized N-heterocyclic carbenes
• Authors of publication: Gao-Feng Wang; Yuan-Zhong Liu; Xue-Tai Chen; You-Xuan Zheng; Zi-Ling Xue
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 488 - 493
• a: 17.073 ± 0.014 Å
• b: 9.43 ± 0.008 Å
• c: 12.726 ± 0.01 Å
• α: 90°
• β: 95.885 ± 0.013°
• γ: 90°
• Cell volume: 2038 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No