Information card for entry 7151048

Structure parameters

• Formula: C37 H25 Cl3 Fe2 N2
• Calculated formula: C37 H25 Cl3 Fe2 N2
• SMILES: [Fe]12345678([c]9(C#Cc%10cnc%11c(c%10)ccc%10cc(cnc%11%10)C#C[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.ClC(Cl)Cl
• Title of publication: Synthesis of supramolecular fullerene-porphyrin-Cu(phen)(2)-ferrocene architectures. A heteroleptic approach towards tetrads.
• Authors of publication: Schmittel, Michael; Kishore, Ravuri S. K.; Bats, Jan W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 78 - 86
• a: 22.77 ± 0.003 Å
• b: 7.5283 ± 0.0011 Å
• c: 19.57 ± 0.003 Å
• α: 90°
• β: 111.923 ± 0.012°
• γ: 90°
• Cell volume: 3112.1 ± 0.8 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.0947
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No