Information card for entry 7111595

Structure parameters

• Formula: C62 H50 F10 Fe2 N4
• Calculated formula: C62 H50 F10 Fe2 N4
• SMILES: [c]123[cH]4[Fe]56789%103([cH]1[cH]9[cH]4%10)[c]1([cH]8[cH]7[cH]6[cH]51)C(c1nc(=C(c3[nH]c(C([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[c]5([cH]%11[cH]%10[cH]9[cH]45)C(c4nc(=C(c5[nH]c(C2(C)C)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)(C)C)(C)C)cc3)c2c(F)c(F)c(F)c(F)c2F)cc1)(C)C
• Title of publication: Calix[n]metallocenyl[m]phyrins (n = 1, 2 and m = 2, 4): aryl vs. alkyl
• Authors of publication: Ramakrishnan, S.; Anju, K. S.; Thomas, Ajesh P.; Suresh, E.; Srinivasan, A.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 4746 - 4748
• a: 11.0784 ± 0.0017 Å
• b: 11.4123 ± 0.0017 Å
• c: 12.3519 ± 0.0019 Å
• α: 117.468 ± 0.002°
• β: 99.411 ± 0.002°
• γ: 106.469 ± 0.002°
• Cell volume: 1246.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No