Information card for entry 4070421

Structure parameters

• Formula: C27 H22 F6 Fe N3 P
• Calculated formula: C27 H22 F6 Fe N3 P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]89)c1ccc(cc1)/C=C/c1cc[n+](cc1)c1ncccn1)[cH]1[cH]7[cH]6[cH]5[cH]41.[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: 13.745 ± 0.0015 Å
• b: 10.8257 ± 0.0011 Å
• c: 17.4622 ± 0.0019 Å
• α: 90°
• β: 112.427 ± 0.002°
• γ: 90°
• Cell volume: 2401.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0814
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1586
• 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