Information card for entry 1544385

Structure parameters

• Formula: C114.7 H129.68 Br0.47 Cl3.14 I12 N24 O0.93 Zn6
• Calculated formula: C114.69 H129.66 Br0.465 Cl3.141 I12 N24 O0.93 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: 35.1845 ± 0.0011 Å
• b: 14.8561 ± 0.0002 Å
• c: 31.0855 ± 0.0008 Å
• α: 90°
• β: 101.739 ± 0.003°
• γ: 90°
• Cell volume: 15908.7 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0762
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No