Information card for entry 4310893

Structure parameters

• Formula: C91 H70 B2 Cl4 Cu2 F8 N4 O4 P4
• Calculated formula: C91 H70 B2 Cl4 Cu2 F8 N4 O4 P4
• SMILES: [Cu]1([n]2c3cc(Cl)c(Cl)cc3[n]3[Cu]([n]4cccc5c6c(c2c3c45)[n]1ccc6)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].ClCCl.O.O.O.O
• Title of publication: Structural Changes upon Reduction of Dipyrido[2,3-a:3',2'-c]phenazine Probed by Vibrational Spectroscopy, ab Initio Calculations, and Deuteration Studies
• Authors of publication: Sarah L. Howell; Benjamin J. Matthewson; Matthew I. J. Polson; Anthony K. Burrell; Keith C. Gordon
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2876 - 2887
• a: 18.259 ± 0.0001 Å
• b: 21.1833 ± 0.0003 Å
• c: 23.296 ± 0.0003 Å
• α: 90°
• β: 97.226 ± 0.001°
• γ: 90°
• Cell volume: 8939 ± 0.18 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No