Information card for entry 2012140

Structure parameters

• Chemical name: Ferrocene-1,1'-diylbis(diphenylmethanol)‒1,2-bis(4-pyridyl)ethane (1/1)
• Formula: C48 H42 Fe N2 O2
• Calculated formula: C48 H42 Fe N2 O2
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([c]23C(O)(c1ccccc1)c1ccccc1)([cH]12)([cH]13)([cH]21)([cH]12)[c]23C(O)(c1ccccc1)c1ccccc1.n1ccc(cc1)CCc1ccncc1
• Title of publication: Hydrogen-bonded adducts of ferrocene-1,1'-diylbis(diphenylmethanol): monomeric and dimeric 1:1 adducts with 1,2-bis(4-pyridyl)ethane and 1,2-diaminoethane
• Authors of publication: Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 914 - 917
• a: 9.7191 ± 0.0003 Å
• b: 11.3281 ± 0.0004 Å
• c: 17.5549 ± 0.0007 Å
• α: 78.697 ± 0.0016°
• β: 87.81 ± 0.0015°
• γ: 75.772 ± 0.002°
• Cell volume: 1837.05 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes