Information card for entry 7212144

Structure parameters

• Formula: C36 H98 Cl4 Cr2 Cu4 N16 O42
• Calculated formula: C36 H82 Cl4 Cr2 Cu4 N16 O42
• SMILES: C1C(=[O][Cr]23(OC(=O)CC(=O)O2)([O]=C1O[Cu]124[NH2]CC[N]4(CC[NH2]1)CC[NH2]2)[OH][Cr]12([O]=C(CC(=[O]1)O[Cu]156[NH2]CC[N]6(CC[NH2]1)CC[NH2]5)O[Cu]156[NH2]CC[N]6(CC[NH2]1)CC[NH2]5)(OC(=O)CC(=O)O2)[OH]3)O[Cu]123[NH2]CC[N]2(CC[NH2]3)CC[NH2]1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O
• Title of publication: Building-block process for the synthesis of new chromium(iii) malonate complexes
• Authors of publication: Delgado, Fernando S.; Sanchiz, Joaquín; López, Trinidad; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2711
• a: 16.7161 ± 0.0004 Å
• b: 11.3208 ± 0.001 Å
• c: 20.1947 ± 0.0014 Å
• α: 90°
• β: 102.637 ± 0.005°
• γ: 90°
• Cell volume: 3729.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No