Information card for entry 2012455

Structure parameters

• Chemical name: Ferrocene-1,1'-diylbis(diphenylmethanol)‒1,6-diaminohexane
• Formula: C78 H76 Fe2 N2 O4
• Calculated formula: C78 H76 Fe2 N2 O4
• SMILES: C(CCCCCN)N.OC([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.OC([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Hydrogen-bonded adducts of ferrocene-1,1'-diylbis(diphenylmethanol): monomeric and polymeric adducts with 1,2-bis(4-pyridyl)ethene and 1,6-diaminohexane
• Authors of publication: Zakaria, Choudhury M; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: m1 - m4
• a: 10.2027 ± 0.0002 Å
• b: 11.7067 ± 0.0002 Å
• c: 14.6172 ± 0.0003 Å
• α: 84.978 ± 0.0009°
• β: 70.2454 ± 0.0008°
• γ: 70.3612 ± 0.0008°
• Cell volume: 1546.88 ± 0.05 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: 0.037
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes