Information card for entry 7221810

Structure parameters

• Formula: C55 H41 Cl2 Fe3 N
• Calculated formula: C55 H41 Cl2 Fe3 N
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C#Cc1ccc(N(c2ccc(cc2)C#C[c]23[Fe]49%10%11%12%13%14([cH]2[cH]4[cH]9[cH]3%10)[cH]2[cH]%11[cH]%12[cH]%13[cH]%142)c2ccc(cc2)C#C[c]23[cH]4[Fe]9%10%11%12%13%142([cH]4[cH]9[cH]3%10)[cH]2[cH]%11[cH]%14[cH]%13[cH]%122)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51.ClCCl
• Title of publication: Star shaped Ferrocenyl Substituted Triphenylamines
• Authors of publication: Misra, Rajneesh; Maragani, Ramesh; Pathak, Biswarup; Gautam, Prabhat; Shaikh, Mobin M.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 13.9874 ± 0.001 Å
• b: 20.9683 ± 0.0012 Å
• c: 16.3109 ± 0.0013 Å
• α: 90°
• β: 111.089 ± 0.009°
• γ: 90°
• Cell volume: 4463.4 ± 0.6 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: 0.0895
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2183
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No