Information card for entry 2226943

Structure parameters

• Chemical name: (1<i>R</i>,2<i>R</i>)-<i>N</i>,<i>N</i>'-Bis(ferrocenylmethyl)-1,2- diphenylethane-1,2-diamine
• Formula: C36 H36 Fe2 N2
• Calculated formula: C36 H36 Fe2 N2
• SMILES: [Fe]12345678([c]9(CN[C@H](c%10ccccc%10)[C@H](NC[c]%10%11[Fe]%12%13%14%15%16%17%18([cH]%10[cH]%14[cH]%13[cH]%11%12)[cH]%10[cH]%16[cH]%17[cH]%15[cH]%18%10)c%10ccccc%10)[cH]1[cH]4[cH]3[cH]29)[cH]1[cH]5[cH]8[cH]7[cH]61
• Title of publication: (1<i>R</i>,2<i>R</i>)-<i>N</i>,<i>N</i>'-Bis(ferrocenylmethyl)-1,2-diphenylethane-1,2-diamine
• Authors of publication: Guo, Yi; Wang, Jianfeng; Zhang, Chixiao; Luo, Shuping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m989
• a: 9.508 ± 0.0002 Å
• b: 9.57 ± 0.0002 Å
• c: 32.368 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2945.21 ± 0.11 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes