Information card for entry 1544386

Structure parameters

• Chemical name: Cycloelatanene B with ZnI2-TPT crystalline sponge
• Formula: C118.68 H134.52 Br0.86 Cl0.86 I12 N24 O1.71 Zn6
• Calculated formula: C118.68 H134.52 Br0.8549 Cl0.8549 I12 N24 O1.7098 Zn6
• Title of publication: Cycloelatanene A and B: absolute configuration determination and structural revision by the crystalline sponge method
• Authors of publication: Lee, Shoukou; Hoshino, Manabu; Fujita, Makoto; Urban, Sylvia
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1547
• a: 35.2593 ± 0.0005 Å
• b: 14.8434 ± 0.0001 Å
• c: 31.0697 ± 0.0004 Å
• α: 90°
• β: 101.611 ± 0.001°
• γ: 90°
• Cell volume: 15928.1 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 8
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No