Information card for entry 7006182

Structure parameters

• Common name: Cu(S-fThr)2
• Formula: C30 H39 Cu Fe2 N2 O10
• Calculated formula: C30 H39 Cu Fe2 N2 O10
• SMILES: O.[Cu]12([NH]([C@H](C(=O)O1)[C@H](O)C)C[c]13[cH]4[Fe]56789%101([cH]4[cH]5[cH]36)[cH]1[cH]%10[cH]7[cH]9[cH]81)([NH]([C@H](C(=O)O2)[C@H](O)C)C[c]12[Fe]3456789([cH]1[cH]9[cH]5[cH]24)[cH]1[cH]3[cH]8[cH]6[cH]71)[OH2].O.O
• Title of publication: Ferrocene substitution in amino acids strengthens the axial binding in Cu(II) complexes and separates the hydrophobic and hydrophilic region in the crystals.
• Authors of publication: Sahoo, Subash Chandra; Ray, Manabendra
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 44
• Pages of publication: 5148 - 5155
• a: 7.4664 ± 0.0004 Å
• b: 14.7857 ± 0.0008 Å
• c: 30.211 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3335.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No