Information card for entry 4086529

Structure parameters

• Chemical name: tris(4-[4-methyl-2,2'-bipyridyl]methyl)cyclotriguaiacylene ether clathrate
• Formula: C64 H64 N6 O7
• Calculated formula: C64 H64 N6 O7
• SMILES: O(c1cc2Cc3c(cc(OC)c(OCc4ccnc(c4)c4nccc(c4)C)c3)Cc3c(Cc2cc1OCc1ccnc(c1)c1nccc(c1)C)cc(OC)c(OCc1ccnc(c1)c1nccc(c1)C)c3)C.O(CC)CC
• 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: 9.308 ± 0.002 Å
• b: 34.568 ± 0.01 Å
• c: 33.811 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10879 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b n a
• Hall space group symbol: -P 2ac 2b
• Residual factor for all reflections: 0.2134
• Residual factor for significantly intense reflections: 0.1251
• Weighted residual factors for significantly intense reflections: 0.3031
• Weighted residual factors for all reflections included in the refinement: 0.3706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No