Information card for entry 4339590

Structure parameters

• Formula: C45 H37 N14 O5 Re
• Calculated formula: C45 H37 N14 O5 Re
• SMILES: c1cn(C(n2cccn2)(COCc2cc(cc(c2)COCC(n2cccn2)(n2cccn2)n2cccn2)C#C[Re]2([n]3c(c4[n]2cccc4)cccc3)(C#[O])(C#[O])C#[O])n2cccn2)nc1
• Title of publication: A thallium mediated route to sigma-arylalkynyl complexes of bipyridyltricarbonylrhenium(I).
• Authors of publication: Liddle, Brendan J.; Lindeman, Sergey V.; Reger, Daniel L.; Gardinier, James R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 8484 - 8486
• a: 18.2497 ± 0.0007 Å
• b: 10.8047 ± 0.0004 Å
• c: 23.2347 ± 0.0009 Å
• α: 90°
• β: 107.397 ± 0.001°
• γ: 90°
• Cell volume: 4371.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No