Information card for entry 7111593

Structure parameters

• Formula: C31 H25 F5 Fe N2
• Calculated formula: C31 H25 F5 Fe N2
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]61C(c1ccc(C(=C7C=CC(=N7)C([c]78[cH]9[cH]%10[cH]%11[cH]7[Fe]2345689%10%11)(C)C)c2c(c(c(c(c2F)F)F)F)F)[nH]1)(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: 11.182 ± 0.0002 Å
• b: 10.4371 ± 0.0002 Å
• c: 21.7536 ± 0.0004 Å
• α: 90°
• β: 90.469 ± 0.001°
• γ: 90°
• Cell volume: 2538.73 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No