Information card for entry 7050143

Structure parameters

• Formula: C16 H40 Cl2 N4 O9
• Calculated formula: C16 H38 Cl2 N4 O9
• SMILES: N1[C@@H](C)CC([NH2+]CCN[C@@H](C)CC([NH2+]CC1)(C)C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.N1[C@H](C)CC([NH2+]CCN[C@H](C)CC([NH2+]CC1)(C)C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Synthesis, crystal structure, EPR and magnetic properties of a cyano-bridged Cuii?Niii heterobimetallic complex: an unusual structure with long-range ferromagnetic exchange through hydrogen bonding
• Authors of publication: Ali, Mahammad; Ray, Ambarish; Sheldrick, William S.; Mayer-Figge, H.; Gao, Song; Sahmes, Alexander I.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 412
• a: 11.21 ± 0.002 Å
• b: 8.8436 ± 0.0018 Å
• c: 25.809 ± 0.005 Å
• α: 90°
• β: 98.39 ± 0.03°
• γ: 90°
• Cell volume: 2531.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1742
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No