Information card for entry 1505574

Structure parameters

• Common name: Fe-calix
• Formula: C47 H40 Fe N2
• Calculated formula: C47 H40 Fe N2
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)C(c1ccc(C(c3ccc(C2(c2ccccc2)c2ccccc2)[nH]3)(C)C)[nH]1)(c1ccccc1)c1ccccc1
• Title of publication: ansa-Metallocene-based cyclic[2]pyrroles.
• Authors of publication: Ramakrishnan, S.; Srinivasan, Alagar
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 4769 - 4772
• a: 17.8893 ± 0.0014 Å
• b: 10.0632 ± 0.0007 Å
• c: 19.1662 ± 0.0015 Å
• α: 90°
• β: 92.893 ± 0.004°
• γ: 90°
• Cell volume: 3446 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.083
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No