Information card for entry 1100747

Structure parameters

• Formula: C22 H12 Br Cl N4 O4 Re
• Calculated formula: C22 H12 Br Cl N4 O4 Re
• SMILES: [O]#C[Re]1(Cl)(C#[O])(C#[O])[n]2cccc3c2c2[n]1cccc2c1c3nc2cc(ccc2n1)Br.CO
• Title of publication: Complexes of Functionalized Dipyrido[3,2-a:2',3'-c]-phenazine: A Synthetic, Spectroscopic, Structural, and Density Functional Theory Study
• Authors of publication: Natasha J. Lundin; Penny J. Walsh; Sarah L. Howell; John J. McGarvey; Allan G. Blackman; Keith C. Gordon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3551 - 3560
• a: 19.506 ± 0.005 Å
• b: 18.043 ± 0.005 Å
• c: 13.32 ± 0.005 Å
• α: 90°
• β: 114.936 ± 0.005°
• γ: 90°
• Cell volume: 4251 ± 2 ų
• Cell temperature: 164 ± 2 K
• Ambient diffraction temperature: 164 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No