Information card for entry 4078420

Structure parameters

• Formula: C63 H45 Cl3 Fe N2 S
• Calculated formula: C63 H45 Cl3 Fe N2 S
• SMILES: [Fe]123456789[cH]%10[cH]4[cH]3[c]2([cH]1%10)C(c1nc(=C(c2sc(C(=c3nc(C([c]47[cH]8[cH]9[cH]5[cH]64)(c4ccccc4)c4ccccc4)cc3)c3ccccc3)cc2)c2ccccc2)cc1)(c1ccccc1)c1ccccc1.ClC(Cl)Cl
• 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: 10.8554 ± 0.0014 Å
• b: 13.2066 ± 0.0017 Å
• c: 17.776 ± 0.002 Å
• α: 99.425 ± 0.002°
• β: 101.517 ± 0.002°
• γ: 94.053 ± 0.002°
• Cell volume: 2449.3 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No