Information card for entry 2235826

Structure parameters

• Chemical name: (2<i>E</i>,6<i>E</i>)-2,6-Bis(ferrocenylmethylidene)cyclohexanone dichloromethane monosolvate
• Formula: C29 H28 Cl2 Fe2 O
• Calculated formula: C29 H28 Cl2 Fe2 O
• SMILES: [cH]12[Fe]3456789([c]([cH]8[cH]29)(/C=C2/C(=O)C(=C\[c]89[cH]%10[Fe]%11%12%13%14%15%168([cH]8[cH]%13[cH]%15[cH]%14[cH]%168)[cH]9[cH]%11[cH]%10%12)\CCC2)[cH]17)[cH]1[cH]5[cH]6[cH]4[cH]31.ClCCl
• Title of publication: (2<i>E</i>,6<i>E</i>)-2,6-Bis(ferrocenylmethylidene)cyclohexanone dichloromethane monosolvate
• Authors of publication: Long, Shi-Jia; Yang, Wu; Liu, Yong-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1064
• a: 9.417 ± 0.004 Å
• b: 9.33 ± 0.004 Å
• c: 14.449 ± 0.006 Å
• α: 90°
• β: 100.127 ± 0.005°
• γ: 90°
• Cell volume: 1249.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes