Information card for entry 1100746

Structure parameters

• Formula: C24 H14 Cl N4 O5 Re
• Calculated formula: C24 H14 Cl N4 O5 Re
• SMILES: [Re]1(Cl)([n]2cccc3c4c(nc5c(n4)ccc(C(=O)OCC)c5)c4c(c23)[n]1ccc4)(C#[O])(C#[O])C#[O]
• 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: 6.403 ± 0.005 Å
• b: 10.388 ± 0.005 Å
• c: 16.976 ± 0.005 Å
• α: 84.087 ± 0.005°
• β: 84.161 ± 0.005°
• γ: 79.369 ± 0.005°
• Cell volume: 1099.9 ± 1.1 ų
• Cell temperature: 176 ± 2 K
• Ambient diffraction temperature: 176 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No