Information card for entry 4078421

Structure parameters

• Formula: C52 H40 Fe N2
• Calculated formula: C52 H40 Fe N2
• SMILES: [Fe]123456789[cH]%10[c]4([cH]2[cH]6[cH]9%10)C(c2ccccc2)(c2nc(=C(c4ccc(cc4)C)c4[nH]c(cc4)C([c]41[cH]3[cH]8[cH]5[cH]74)(c1ccccc1)c1ccccc1)cc2)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: 16.4365 ± 0.0015 Å
• b: 9.8425 ± 0.0009 Å
• c: 23.296 ± 0.002 Å
• α: 90°
• β: 91.443 ± 0.002°
• γ: 90°
• Cell volume: 3767.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0841
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No