Information card for entry 4086530

Structure parameters

• Chemical name: tribromononacarbonyl{(tris(4-[4?-methyl-2,2?-bipyridyl]methyl) cyclotriguaiacylene}trirhenium(I)nitromethane clathrate
• Formula: C70.5 H58.5 Br3 N7.5 O18 Re3
• Calculated formula: C70.5 H58.5 Br3 N7.5 O18 Re3
• SMILES: [n]12c(cc(cc1)C)c1[n]([Re]2(Br)(C#[O])(C#[O])C#[O])ccc(COc2c(cc3Cc4c(Cc5c(Cc3c2)cc(c(c5)OCc2cc[n]3c(c2)c2[n](ccc(c2)C)[Re]3(Br)(C#[O])(C#[O])C#[O])OC)cc(c(c4)OCc2cc[n]3c(c2)c2[n](ccc(c2)C)[Re]3(Br)(C#[O])(C#[O])C#[O])OC)OC)c1.N(=O)(=O)C.N(=O)(=O)C
• Title of publication: Tris(rheniumfac-tricarbonyl) Polypyridine Functionalized Cyclotriguaiacylene Ligands with Rich and Varied Emission
• Authors of publication: Thorp-Greenwood, Flora L.; Pritchard, Victoria E.; Coogan, Michael P.; Hardie, Michaele J.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1632
• a: 29.1454 ± 0.0012 Å
• b: 29.1454 ± 0.0012 Å
• c: 42.57 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 31317 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.244
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.458
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No