Information card for entry 7211003

Structure parameters

• Common name: Complex6
• Chemical name: Complex6
• Formula: C80 H96 Cu3 I K N6 O27
• Calculated formula: C80 H96 Cu3 I K N6 O27
• SMILES: [Cu]12([NH]([C@H](C(=O)[O]23)CC(C)C)Cc2c([O-])cccc2)[NH](Cc2c([O-])cccc2)[C@@H](CC(C)C)C(=O)[O]1[K]312([O]3C(=O)[C@@H]([NH]([Cu]34[NH]([C@H](C(=O)[O]41)CC(C)C)Cc1c([O-])cccc1)Cc1c([O-])cccc1)CC(C)C)[O]1C(=O)[C@@H]([NH]([Cu]13[NH]([C@H](C(=O)[O]32)CC(C)C)Cc1c([O-])cccc1)Cc1c([O-])cccc1)CC(C)C.CO.O.O.O.O.CO.O.O.[I-].O
• Title of publication: Retention of Cs‒Cl bond induces coordination polymer formation over trinuclear chiral assembly of copper(ii) complexes of l-leucine derived ligand
• Authors of publication: Dubey, Mrigendra; Ray, Manabendra
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 9648
• a: 18.5555 ± 0.0012 Å
• b: 20.9943 ± 0.0013 Å
• c: 27.1327 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10569.8 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1504
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.3032
• Weighted residual factors for all reflections included in the refinement: 0.3224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No