Information card for entry 7211001

Structure parameters

• Common name: complex3
• Chemical name: Complex3
• Formula: C78 H114 Cs Cu3 N7 O27
• Calculated formula: C78 H102 Cs Cu3 N6 O18
• 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[Cs]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
• 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: 18.365 ± 0.004 Å
• b: 21.101 ± 0.005 Å
• c: 27.684 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10728 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1373
• Residual factor for significantly intense reflections: 0.1041
• Weighted residual factors for significantly intense reflections: 0.2668
• Weighted residual factors for all reflections included in the refinement: 0.2883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No