Information card for entry 7212236

Structure parameters

• Formula: C48 H56 Cl2 Cs Cu3 N4 O8
• Calculated formula: C48 H56 Cl2 Cs Cu3 N4 O8
• SMILES: [Cs]123456([O]7[Cu]89[N](=Cc%10c(c([O]1CC)ccc%10)[O]28)[C@@H]1CCCC[C@H]1[N]9=Cc1cccc(c17)[O]4CC)[O]1[Cu]24[N](=Cc7c(c([O]5CC)ccc7)[O]46)[C@@H]4CCCC[C@H]4[N]2=Cc2cccc(c12)[O]3CC.[Cu](Cl)[Cl-]
• Title of publication: Host‒guest chemistry of a chiral Schiff base copper(ii) complex: can chiral information be transferred to the guest cation?
• Authors of publication: Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Neuburger, Markus; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1764
• a: 11.2594 ± 0.0004 Å
• b: 26.5238 ± 0.0009 Å
• c: 16.2911 ± 0.0006 Å
• α: 90°
• β: 103.393 ± 0.002°
• γ: 90°
• Cell volume: 4732.9 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for all reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0226
• Weighted residual factors for all reflections included in the refinement: 0.0223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No