Information card for entry 7211002

Structure parameters

• Common name: Complex5
• Chemical name: Complex5
• Formula: C78 H102 Br Cu3 K N6 O23
• Calculated formula: C78 H102 Br Cu3 K N6 O23
• SMILES: [K]123([O]4[Cu]567([NH](Cc8c(O6)cccc8)[C@H](C4=O)CC(C)C)[NH](Cc4c(cccc4)O7)[C@H](C(=O)[O]51)CC(C)C)([O]1[Cu]456([NH](Cc7c(O6)cccc7)[C@H](C1=O)CC(C)C)[NH](Cc1c(cccc1)O4)[C@H](C(=O)[O]52)CC(C)C)[O]1[Cu]245([NH](Cc6c(O4)cccc6)[C@H](C1=O)CC(C)C)[NH](Cc1c(cccc1)O2)[C@H](C(=O)[O]53)CC(C)C.[Br-].O.O.O.O.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: 17.675 ± 0.005 Å
• b: 21.173 ± 0.005 Å
• c: 26.561 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9940 ± 4 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: 0.1428
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No