Information card for entry 7031727

Structure parameters

• Chemical name: 11-(4-tert-butylphenyl)dipyrido[3,2-a:2',3'-c]phenazine
• Formula: C29 H23 Cl3 N4
• Calculated formula: C29 H23 Cl3 N4
• SMILES: ClC(Cl)Cl.n1cccc2c1c1ncccc1c1nc3c(nc21)ccc(c3)c1ccc(cc1)C(C)(C)C
• Title of publication: Stretching the phenazine MO in dppz: the effect of phenyl and phenyl-ethynyl groups on the photophysics of Re(i) dppz complexes.
• Authors of publication: van der Salm, Holly; Larsen, Christopher B.; McLay, James R. W.; Fraser, Michael G.; Lucas, Nigel T.; Gordon, Keith C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 47
• Pages of publication: 17775 - 17785
• a: 5.9069 ± 0.0002 Å
• b: 10.5275 ± 0.0004 Å
• c: 20.8395 ± 0.001 Å
• α: 84.746 ± 0.004°
• β: 82.237 ± 0.003°
• γ: 77.711 ± 0.003°
• Cell volume: 1251.96 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No