Information card for entry 7018208

Structure parameters

• Formula: C7 H6 Br N2 O4 Re
• Calculated formula: C7 H6 Br N2 O4 Re
• SMILES: [Re](Br)(C#[O])(C#[O])(C#[O])(C#[O])=C1NCCN1
• Title of publication: Synthesis of N-heterocyclic carbene rhenium(i) carbonyl complexes.
• Authors of publication: Chen, Chang-Hung; Liu, Yi-Hung; Peng, Shie-Ming; Chen, Jwu-Ting; Liu, Shiuh-Tzung
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 2747 - 2754
• a: 8.2595 ± 0.0002 Å
• b: 10.7162 ± 0.0003 Å
• c: 13.2087 ± 0.0003 Å
• α: 90°
• β: 98.183 ± 0.003°
• γ: 90°
• Cell volume: 1157.2 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0306
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No