Information card for entry 7110098

Structure parameters

• Formula: C192 H214.5 Cl8 N38.5 O41.5 S8 Zn8
• Calculated formula: C146 H111 Cl8 N27 O30 S8 Zn8
• Title of publication: An electron-deficient metallocavitand with an unusual selectivity towards substituted benzene derivatives during co-crystallizations
• Authors of publication: Chang-Cang Huang; Jian-Jun Liu; Yong Chen; Mei-Jin Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11512
• a: 18.842 ± 0.004 Å
• b: 18.915 ± 0.004 Å
• c: 31.455 ± 0.006 Å
• α: 88.98 ± 0.03°
• β: 84.8 ± 0.03°
• γ: 89.6 ± 0.03°
• Cell volume: 11162 ± 4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1323
• Residual factor for significantly intense reflections: 0.1077
• Weighted residual factors for significantly intense reflections: 0.2739
• Weighted residual factors for all reflections included in the refinement: 0.2902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No