Information card for entry 2012463

Structure parameters

• Chemical name: Ferrocene-1,1'-diylbis(diphenylmethanol)‒2,2'-dipyridylamine (1/1)
• Formula: C46 H39 Fe N3 O2
• Calculated formula: C46 H39 Fe N3 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.N(c1ncccc1)c1ncccc1
• Title of publication: Hydrogen-bonded adducts of ferrocene-1,1'-diylbis(diphenylmethanol): a finite cyclic 1:1adduct with 2,2'-dipyridylamine
• 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: m5 - m7
• a: 13.3507 ± 0.0001 Å
• b: 16.8198 ± 0.0002 Å
• c: 17.6306 ± 0.0002 Å
• α: 90°
• β: 113.641 ± 0.0007°
• γ: 90°
• Cell volume: 3626.8 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes