Information card for entry 2228396

Structure parameters

• Common name: [1,9-Dicarbonyl-2,8-dioxo-5-(4-methyl)phenyl-N[9]ester]ferrocenophane
• Chemical name: 6-(4-Methylphenyl)-2,10-dioxo-3,9-dioxa-6-aza-1(1,1')-ferrocenacyclodecaphane
• Formula: C23 H23 Fe N O4
• Calculated formula: C23 H23 Fe N O4
• SMILES: [Fe]123456789[c]%10(C(=O)OCCN(c%11ccc(C)cc%11)CCOC(=O)[c]%115[cH]6[cH]7[cH]8[cH]9%11)[cH]1[cH]2[cH]3[cH]4%10
• Title of publication: 6-(4-Methylphenyl)-2,10-dioxo-3,9-dioxa-6-aza-1(1,1')-ferrocenacyclodecaphane
• Authors of publication: Leng, Xin; Yang, Bingqin; Cui, Lin; Liu, Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1528
• a: 15.028 ± 0.002 Å
• b: 11.7488 ± 0.0017 Å
• c: 22.765 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4019.4 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes