Information card for entry 7017887

Structure parameters

• Formula: C31 H34 Br N4 O3 Re
• Calculated formula: C31 H34 Br N4 O3 Re
• SMILES: [Re]1(Br)(C#[O])(C#[O])(C#[O])=C2N(C=CN2CCCCN2C=1N(C=C2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Synthesis and characterization of propylene and butylene bridged fac-tricarbonylrhenium(i) biscarbene complexes.
• Authors of publication: Canella, Daniel; Hock, Sebastian J.; Hiltner, Oliver; Herdtweck, Eberhardt; Herrmann, Wolfgang A.; Kühn, Fritz E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 7
• Pages of publication: 2110 - 2121
• a: 15.1796 ± 0.001 Å
• b: 22.3292 ± 0.0014 Å
• c: 18.6233 ± 0.0012 Å
• α: 90°
• β: 106.295 ± 0.003°
• γ: 90°
• Cell volume: 6058.8 ± 0.7 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No