Information card for entry 7110094

Structure parameters

• Formula: C191 H236 Br Cl8 N39 O39 S8 Zn8
• Calculated formula: C134 H96 Br Cl8 N24 O24 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: 19.493 ± 0.004 Å
• b: 30.951 ± 0.006 Å
• c: 18.295 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11038 ± 4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 8
• Space group number: 50
• Hermann-Mauguin space group symbol: P b a n :2
• Hall space group symbol: -P 2ab 2b
• Residual factor for all reflections: 0.1341
• Residual factor for significantly intense reflections: 0.1085
• Weighted residual factors for significantly intense reflections: 0.2601
• Weighted residual factors for all reflections included in the refinement: 0.2772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No