Information card for entry 7001108

Structure parameters

• Formula: C45 H45 Cu Fe2 N3 O6
• Calculated formula: C45 H45 Cu Fe2 N3 O6
• SMILES: [n]1([Cu]23([NH](C[c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]%11[cH]%10[cH]9[cH]45)[C@@H](Cc4ccc(O)cc4)C(=O)O2)[NH](C[c]24[cH]5[cH]6[cH]7[cH]2[Fe]289%104567[cH]4[cH]%10[cH]9[cH]8[cH]24)[C@@H](Cc2ccc(O)cc2)C(=O)O3)ccccc1
• 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: 11.024 ± 0.0002 Å
• b: 11.7776 ± 0.0002 Å
• c: 15.3338 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1990.88 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No