Information card for entry 2015037

Structure parameters

• Chemical name: (η^5^-cyclopentadienyl)(4-nitrobenzonitrile-κN)(trimethylphosphine- κP)(triphenylphosphite-κP)iron(II) hexafluorophosphate
• Formula: C33 H33 F6 Fe N2 O5 P3
• Calculated formula: C33 H33 F6 Fe N2 O5 P3
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([N]#Cc1ccc(cc1)N(=O)=O)([P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)[P](C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A supramolecular zigzag chain of organometallic dipoles mediated by PF~6~^{-^} anions
• Authors of publication: Duarte, M. Teresa; Piedade, M. Fátima M.; Robalo, M. Paula; Teixeira, António P. S.; Garcia, M. Helena
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m386 - m389
• a: 10.4938 ± 0.0006 Å
• b: 18.9715 ± 0.0007 Å
• c: 17.8707 ± 0.0011 Å
• α: 90°
• β: 98.221 ± 0.005°
• γ: 90°
• Cell volume: 3521.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1227
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes