Information card for entry 7001109

Structure parameters

• Formula: C50 H50 Cu Fe2 N4 O7
• Calculated formula: C50 H48 Cu Fe2 N4 O7
• SMILES: [Cu]12([NH](C[c]34[Fe]56789%10%11([cH]%12[cH]6[cH]5[cH]8[cH]7%12)[cH]3[cH]%10[cH]%11[cH]49)[C@H](C(=O)O1)Cc1ccc(cc1)O)([NH](C[c]13[cH]4[Fe]56789%101([cH]1[cH]5[cH]7[cH]6[cH]81)[cH]([cH]4%10)[cH]39)[C@H](C(=O)O2)Cc1ccc(cc1)O)[n]1ccc(cc1)c1ccncc1.O
• 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: 12.3132 ± 0.0004 Å
• b: 10.4178 ± 0.0003 Å
• c: 17.2315 ± 0.0005 Å
• α: 90°
• β: 98.306 ± 0.002°
• γ: 90°
• Cell volume: 2187.21 ± 0.11 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: 0.0759
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No