Information card for entry 1512829

Structure parameters

• Formula: C14 H14 Cl N4 O3 Re
• Calculated formula: C14 H14 Cl N4 O3 Re
• SMILES: CCCCN1C=CN2C1=[Re](Cl)(C#[O])(C#[O])(C#[O])[n]1c2nccc1
• 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: 6.9142 ± 0.0007 Å
• b: 7.9952 ± 0.0008 Å
• c: 15.4083 ± 0.0015 Å
• α: 89.073 ± 0.001°
• β: 80.338 ± 0.002°
• γ: 89.917 ± 0.001°
• Cell volume: 839.58 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0186
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No