Information card for entry 4078419

Structure parameters

• Formula: C59 H41 Fe N2
• Calculated formula: C59 H41 Fe N2
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C(c1nc(=C(c2[nH]c(C([c]35[cH]6[cH]7[cH]8[cH]93)(c3ccccc3)c3ccccc3)cc2)c2c3ccccc3cc3ccccc23)cc1)(c1ccccc1)c1ccccc1
• Title of publication: ansa-Ferrocene-Incorporated Calixpyrroles and Calixphyrins: Syntheses and Spectral/Structural Characterization
• Authors of publication: Ramakrishnan, S.; Anju, K. S.; Thomas, Ajesh P.; Gowri Sreedevi, K. C.; Salini, P. S.; Derry Holaday, M. G.; Suresh, Eringathodi; Srinivasan, A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 11
• Pages of publication: 4166
• a: 10.7256 ± 0.0016 Å
• b: 13.681 ± 0.002 Å
• c: 17.613 ± 0.002 Å
• α: 112.668 ± 0.002°
• β: 93.344 ± 0.003°
• γ: 105.922 ± 0.002°
• Cell volume: 2253.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No