Information card for entry 2005709

Structure parameters

• Chemical name: Ferrocene-1,1'-diylbis[bis(4-methoxyphenyl)methanol]-methanol (3/2)
• Formula: C40.66667 H40.66667 Fe O6.66667
• Calculated formula: C40.6667 H40.6667 Fe O6.66667
• SMILES: C(O)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2(C(O)(c3ccc(cc3)OC)c3ccc(cc3)OC)[cH]1[cH]6[cH]7[cH]82)(c1ccc(cc1)OC)c1ccc(cc1)OC.CO
• Title of publication: A Paucity of Hydrogen Bonds in Ferrocene-1,1'-diylbis[bis(4-methoxyphenyl)methanol]‒ Methanol (3/2)
• Authors of publication: Bell, W.; Ferguson, G.; Glidewell, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3009 - 3013
• a: 11.505 ± 0.002 Å
• b: 11.785 ± 0.002 Å
• c: 19.95 ± 0.003 Å
• α: 74.93 ± 0.02°
• β: 78.32 ± 0.02°
• γ: 87.122 ± 0.013°
• Cell volume: 2557.8 ± 0.8 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2113
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections: 0.127
• Weighted residual factors for significantly intense reflections: 0.1035
• Goodness-of-fit parameter for all reflections: 0.86
• Goodness-of-fit parameter for significantly intense reflections: 1.277
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No