Information card for entry 4070415

Structure parameters

• Formula: C48 H44 F6 Fe2 I N2 P
• Calculated formula: C48 H44 F6 Fe2 I N2 P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1ccc(cc1)/C=C/c1cc[n+](cc1)C)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1ccc(cc1)/C=C/c1cc[n+](cc1)C)[cH]1[cH]5[cH]6[cH]7[cH]81.[P](F)(F)(F)(F)(F)[F-].[I-]
• Title of publication: Syntheses and Properties of Salts of Chromophores with Ferrocenyl Electron Donor Groups and Quaternary Nitrogen Acceptors
• Authors of publication: Coe, Benjamin J.; Docherty, Rebecca J.; Foxon, Simon P.; Harper, Elizabeth C.; Helliwell, Madeleine; Raftery, James; Clays, Koen; Franz, Edith; Brunschwig, Bruce S.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 24
• Pages of publication: 6880
• a: 12.601 ± 0.0003 Å
• b: 36.752 ± 0.0009 Å
• c: 20.007 ± 0.0005 Å
• α: 90°
• β: 108.007 ± 0.0012°
• γ: 90°
• Cell volume: 8811.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No