Information card for entry 2231174

Structure parameters

• Chemical name: Dichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine- κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')zinc acetonitrile monosolvate
• Formula: C27 H22 Cl2 Fe N4 Zn
• Calculated formula: C27 H22 Cl2 Fe N4 Zn
• SMILES: [Fe]12345678([c]9(c%10cc%11[n]%12[Zn](Cl)(Cl)([n]%13ccccc%11%13)[n]%11c(c%12c%10)cccc%11)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.N#CC
• Title of publication: Dichlorido(4'-ferrocenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')zinc acetonitrile monosolvate
• Authors of publication: Tang, Si-Ping; Feng, Yong-Lan; Kuang, Dai-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1017
• a: 13.799 ± 0.002 Å
• b: 12.998 ± 0.002 Å
• c: 14.594 ± 0.002 Å
• α: 90°
• β: 104.514 ± 0.004°
• γ: 90°
• Cell volume: 2534 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0842
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes