Information card for entry 7111596

Structure parameters

• Formula: C24 H28 Fe N2
• Calculated formula: C24 H28 Fe N2
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(C(C)(C)c1ccc[nH]1)[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)C(C)(C)c1ccc[nH]1
• 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: 7.3633 ± 0.0003 Å
• b: 12.0119 ± 0.0005 Å
• c: 12.4506 ± 0.0006 Å
• α: 105.413 ± 0.002°
• β: 95.925 ± 0.002°
• γ: 106.768 ± 0.002°
• Cell volume: 996.98 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No