Information card for entry 4347013

Structure parameters

• Chemical name: fac-Chlorotricarbonyl{2-(4'-bipyridyl)- 5,8,11,14,17-penta(tert-butyl)hexa-peri-hexabenzocoronene}rhenium(I)
• Formula: C78 H67 Cl10 N2 O3 Re
• Calculated formula: C78 H67 Cl10 N2 O3 Re
• SMILES: [Re]1(Cl)([n]2cc(c3cc4c5cc(cc6c7cc(cc8c9cc(cc%10c%11cc(cc%12c%13cc(cc%14c(c3)c4c3c(c56)c(c78)c(c9%10)c(c%11%12)c3c%13%14)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)ccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O].ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Long-Lived Charge Transfer Excited States in HBC-Polypyridyl Complex Hybrids.
• Authors of publication: Elliott, Anastasia B. S.; Horvath, Raphael; Sun, Xue-Zhong; Gardiner, Michael G.; Müllen, Klaus; Lucas, Nigel T.; George, Michael W.; Gordon, Keith C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 4710 - 4719
• a: 15.241 ± 0.003 Å
• b: 16.224 ± 0.001 Å
• c: 16.494 ± 0.001 Å
• α: 112.344 ± 0.003°
• β: 110.278 ± 0.005°
• γ: 94.082 ± 0.004°
• Cell volume: 3440.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No