Information card for entry 7001110

Structure parameters

• Formula: C41 H48 Cu Fe2 N2 O9
• Calculated formula: C41 H47 Cu Fe2 N2 O9
• SMILES: [Cu]12(OC(=O)[C@H](Cc3ccc(cc3)O)[NH]2C[c]23[Fe]456789%10([cH]2[cH]6[cH]5[cH]34)[cH]2[cH]7[cH]9[cH]8[cH]%102)OC(=O)[C@H](Cc2ccc(cc2)O)[NH]1C[c]12[Fe]3456789([cH]([cH]3[cH]14)[cH]25)[cH]1[cH]7[cH]8[cH]6[cH]91.O.O.OC
• Title of publication: Formation of a narrow chiral cavity in bis-copper(ii) complexes of ferrocenylmethyl-l-tyrosine and its interaction with achiral guests
• Authors of publication: Sahoo, Subash Chandra; Ray, Manabendra
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 17
• Pages of publication: 3230 - 3236
• a: 13.2115 ± 0.0003 Å
• b: 11.5925 ± 0.0003 Å
• c: 13.9124 ± 0.0003 Å
• α: 90°
• β: 110.072 ± 0.001°
• γ: 90°
• Cell volume: 2001.33 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No