Information card for entry 7110815

Structure parameters

• Formula: C62 H58 Fe N4 O8
• Calculated formula: C62 H58 Fe N4 O8
• SMILES: c1(cc(c2cc1C(C)c1c(O)cc(c(c1)C(c1c(cc(c(c1)C(C)c1cc(C2C)c(O)cc1O)O)O)C)O)O)O.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.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: 9.7302 ± 0.0013 Å
• b: 25.44 ± 0.003 Å
• c: 10.8246 ± 0.0014 Å
• α: 90°
• β: 110.71 ± 0.003°
• γ: 90°
• Cell volume: 2506.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1986
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No