Information card for entry 4070417

Structure parameters

• Formula: C29 H24 F6 Fe N P
• Calculated formula: C29 H24 F6 Fe N P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1ccc(cc1)/C=C/c1cc[n+](cc1)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.991 ± 0.0008 Å
• b: 11.7125 ± 0.001 Å
• c: 11.8473 ± 0.001 Å
• α: 92.42 ± 0.001°
• β: 101.767 ± 0.001°
• γ: 112.742 ± 0.001°
• Cell volume: 1240.41 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No