Information card for entry 7018206

Structure parameters

• Formula: C25 H26 Br N2 O4 Re
• Calculated formula: C25 H26 Br N2 O4 Re
• SMILES: C([Re](C#[O])(Br)(C#[O])(C#[O])=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(C)cc1C)C)#[O]
• 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: 15.0972 ± 0.0005 Å
• b: 20.2743 ± 0.0007 Å
• c: 8.5553 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2618.65 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No