Information card for entry 7111594

Structure parameters

• Formula: C59 H54 Cl3 Fe N3 O2
• Calculated formula: C59 H54 Cl3 Fe N3 O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]61C(c1ccccc1)(c1ccccc1)c1ccc(C(=C7C=CC(C([c]89[cH]%10[cH]%11[cH]%12[cH]8[Fe]234569%10%11%12)(c2ccccc2)c2ccccc2)=N7)c2ccc(cc2)N(=O)=O)[nH]1.C(Cl)(Cl)Cl.CCCCCCC
• 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: 10.8374 ± 0.0012 Å
• b: 25.707 ± 0.003 Å
• c: 18.728 ± 0.002 Å
• α: 90°
• β: 105.443 ± 0.003°
• γ: 90°
• Cell volume: 5029.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2433
• Weighted residual factors for all reflections included in the refinement: 0.2615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No