Information card for entry 4131627

Structure parameters

• Common name: 4P2M-2
• Formula: C228 H216 N32
• Calculated formula: C228 H216 N32
• SMILES: C12=C3c4ccc(cc4)/C=N/CCN4CCN=Cc5ccc(C6=C7c8ccc(cc8)C=NCCN8CC/N=C/c9ccc(C%10=C%11c%12ccc(cc%12)C=NCCN%12CC/N=C/c%13ccc(cc%13)C%13=C(c%14ccc(cc%14)C=NCCN(CC/N=C/c%14ccc2cc%14)CCN=Cc2ccc(C(=C(c%14ccc(cc%14)C=NCC8)c8ccc(cc8)/C=N/CCN(CC/N=C/c8ccc%11cc8)CCN=Cc8ccc%13cc8)c8ccc(cc8)/C=N/CC4)cc2)c2ccc(cc2)/C=N/CCN(CCN=Cc2ccc1cc2)CCN=Cc1ccc(C(=C(c2ccc(cc2)C=NCCN(CCN=Cc2ccc%10cc2)CC/N=C/c2ccc7cc2)c2ccc(cc2)/C=N/CCN(CC/N=C/c2ccc6cc2)CCN=Cc2ccc3cc2)c2ccc(cc2)/C=N/CC%12)cc1)cc9)cc5
• Title of publication: Molecular Face-Rotating Cube with Emergent Chiral and Fluorescence Properties.
• Authors of publication: Qu, Hang; Wang, Yu; Li, Zhihao; Wang, Xinchang; Fang, Hongxun; Tian, Zhongqun; Cao, Xiaoyu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 50
• Pages of publication: 18142 - 18145
• a: 35.6733 ± 0.002 Å
• b: 35.6733 ± 0.002 Å
• c: 22.6222 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 24932 ± 3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 180
• Hermann-Mauguin space group symbol: P 62 2 2
• Hall space group symbol: P 62 2 (0 0 4)
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No