Information card for entry 4305818

Structure parameters

• Formula: C21 H8 Cl F2 N4 O3 Re
• Calculated formula: C21 H8 Cl F2 N4 O3 Re
• SMILES: [Re]1(Cl)(C#[O])(C#[O])(C#[O])[n]2cccc3c2c2c(c4c3nc3cc(F)c(F)cc3n4)ccc[n]12
• Title of publication: Probing the Solvent Dependent Photophysics of fac-[Re(CO)3(dppz-X2)Cl] (dppz-X2= 11,12-X2-dipyrido[3,2-a:2',3'-c]phenazine); X = CH3, H, F, Cl, CF3)
• Authors of publication: Marina K. Kuimova; Wassim Z. Alsindi; Alexander J. Blake; E. Stephen Davies; Daniele J. Lampus; Pavel Matousek; Jonathan McMaster; Anthony W. Parker; Michael Towrie; Xue-Zhong Sun; Claire Wilson; Michael W. George
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9857 - 9869
• a: 6.4966 ± 0.0002 Å
• b: 23.2065 ± 0.0006 Å
• c: 12.7762 ± 0.0003 Å
• α: 90°
• β: 97.7463 ± 0.0015°
• γ: 90°
• Cell volume: 1908.61 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No