Information card for entry 7001439

Structure parameters

• Formula: C22 H37 Cu Fe N3 O6
• Calculated formula: C22 H37 Cu Fe N3 O6
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)O[Cu]12([OH2])[N](CC[N]1(CC[N]2(C)C)C)(C)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)[O-].OC
• Title of publication: Reaction chemistry of 1,1′-ferrocene dicarboxylate towards M(ii) salts (M = Co, Ni, Cu): solid-state structure and electrochemical, electronic and magnetic properties of bi- and tetrametallic complexes and coordination polymers
• Authors of publication: Kühnert, J.; Rüffer, T.; Ecorchard, P.; Bräuer, B.; Lan, Y.; Powell, A. K.; Lang, H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 23
• Pages of publication: 4499 - 4508
• a: 8.0449 ± 0.0002 Å
• b: 14.4543 ± 0.0003 Å
• c: 22.8301 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2654.76 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0736
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No