Information card for entry 7110814

Structure parameters

• Formula: C66 H62 Fe N4 O10
• Calculated formula: C66 H62 Fe N4 O10
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)C)[c]1([cH]8[cH]7[cH]6[cH]51)C(=O)C.Oc1cc(O)c2cc1C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C2C.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1
• Title of publication: Entrapment of ferrocenes within supramolecular, deep-cavity resorcin[4]arenes
• Authors of publication: MacGillivray, Leonard R.; Spinney, Heather A.; Reid, Jennifer L.; Ripmeester, John A.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 517
• a: 18.8082 ± 0.0009 Å
• b: 11.9478 ± 0.0006 Å
• c: 25.5945 ± 0.0011 Å
• α: 90°
• β: 108.306 ± 0.001°
• γ: 90°
• Cell volume: 5460.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections: 0.1168
• Weighted residual factors for significantly intense reflections: 0.1082
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.115
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No