Information card for entry 2015646

Structure parameters

• Chemical name: (η^5^-Cyclopentadienyl)(diphenylphosphinoethane)(4-nitrobenzonitrile)iron(II) iodide
• Formula: C38 H33 Fe I N2 O2 P2
• Calculated formula: C38 H33 Fe I N2 O2 P2
• SMILES: [I-].[Fe]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)([N]#Cc1ccc(cc1)N(=O)=O)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: The effect of counter-ions on the supramolecular arrangement of (benzonitrile)[1,2-bis(diphenylphosphino)ethane](η^5^-cyclopentadienyl)iron(II) cations
• Authors of publication: Duarte, M. Teresa; Piedade, M. Fátima M.; Robalo, M. Paula; Jacob, C.; Garcia, M. Helena
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m531 - m534
• a: 10.602 ± 0.003 Å
• b: 26.834 ± 0.007 Å
• c: 12.489 ± 0.003 Å
• α: 90 ± 0.005°
• β: 102.77 ± 0.02°
• γ: 90 ± 0.005°
• Cell volume: 3465.2 ± 1.6 ų
• Cell temperature: 293 ± 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 significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes