Information card for entry 7110813

Structure parameters

• Formula: C64 H60 Fe N4 O9
• Calculated formula: C64 H60 Fe N4 O9
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)C)[cH]1[cH]8[cH]7[cH]6[cH]51.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: 18.4773 ± 0.0007 Å
• b: 11.7424 ± 0.0005 Å
• c: 26.0855 ± 0.001 Å
• α: 90°
• β: 107.794 ± 0.001°
• γ: 90°
• Cell volume: 5389 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.0843
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No