Information card for entry 7010572

Structure parameters

• Formula: C34 H56 Cl2 Fe2 N6 O2
• Calculated formula: C34 H56 Cl2 Fe2 N6 O2
• SMILES: C1NCC(NC[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)(C[NH2+]CCNCC(C[NH2+]C1)(C)NC[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C.O.[Cl-].O.[Cl-]
• Title of publication: A ferrocene functionalised macrocyclic receptor for cations and anions
• Authors of publication: Beer, Paul D.; Bernhardt, Paul V.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1428
• a: 14.967 ± 0.005 Å
• b: 7.4043 ± 0.0008 Å
• c: 33.06 ± 0.01 Å
• α: 90°
• β: 90.55 ± 0.02°
• γ: 90°
• Cell volume: 3663.5 ± 1.7 ų
• Cell temperature: 569 ± 2 K
• Ambient diffraction temperature: 569 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No