Information card for entry 7212234

Structure parameters

• Formula: C49 H60 Br Cu2 K N4 O9
• Calculated formula: C49 H60 Br Cu2 K N4 O9
• SMILES: [Cu]123[N]4=Cc5c6c([O]([K]789%10([O]26)([O]3c2c([O]7CC)cccc2C=[N]1[C@H]1[C@H]4CCCC1)[O](CC)c1c2[O]8[Cu]34[N](=Cc2ccc1)[C@@H]1CCCC[C@H]1[N]3=Cc1c(c([O]%10CC)ccc1)[O]94)CC)ccc5.[Br-].OC
• 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: 10.035 ± 0.002 Å
• b: 21.349 ± 0.004 Å
• c: 11.489 ± 0.002 Å
• α: 90°
• β: 105.67 ± 0.03°
• γ: 90°
• Cell volume: 2369.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0482
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No