Information card for entry 4111922

Structure parameters

• Formula: C52 H52 Fe N28 O14
• Calculated formula: C52 H52 Fe N28 O14
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N(C5N(C1=O)C4)C2
• Title of publication: Complexation of Ferrocene Derivatives by the Cucurbit[7]uril Host: A Comparative Study of the Cucurbituril and Cyclodextrin Host Families
• Authors of publication: Woo Sung Jeon; Kwangyul Moon; Sang Hyun Park; Hyungpil Chun; Young Ho Ko; Jin Yong Lee; Eun Sung Lee; S. Samal; N. Selvapalam; Mikhail V. Rekharsky; Vladimir Sindelar; David Sobransingh; Yoshihisa Inoue; Angel E. Kaifer; Kimoon Kim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 12984 - 12989
• a: 25.7295 ± 0.0003 Å
• b: 13.5967 ± 0.0002 Å
• c: 45.464 ± 0.0003 Å
• α: 90°
• β: 102.6 ± 0.001°
• γ: 90°
• Cell volume: 15521.9 ± 0.3 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• 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: 0.1243
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2046
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No