Information card for entry 4131624

Structure parameters

• Common name: 6M-1
• Formula: C228 H216 N32
• Calculated formula: C228 H216 N32
• SMILES: N/1=C/c2ccc(C3=C4c5ccc(cc5)C=NCCN5CCN=Cc6ccc(C7=C8c9ccc(cc9)/C=N/CCN9CCN=Cc%10ccc(C(=C%11c%12ccc(cc%12)/C=N/CCN(CCN=Cc%12ccc4cc%12)CCN=Cc4ccc(C%12=C%13c%14ccc(cc%14)/C=N/CCN%14CC/N=C/c%15ccc(C(=C(c%16ccc(cc%16)C=NCCN(CCN=Cc%16ccc7cc%16)CC1)c1ccc(cc1)C=NCCN(CCN=Cc1ccc(C(=C(c7ccc(cc7)C=NCC9)c7ccc(cc7)C=NCCN(CCN=Cc7ccc%13cc7)CC/N=C/c7ccc%11cc7)c7ccc(cc7)/C=N/CC%14)cc1)CC/N=C/c1ccc8cc1)c1ccc(cc1)C=NCCN(CCN=Cc1ccc%12cc1)CC/N=C/c1ccc3cc1)cc%15)cc4)c1ccc(cc1)C=NCC5)cc%10)cc6)cc2
• 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: 28.1211 ± 0.0009 Å
• b: 28.1211 ± 0.0009 Å
• c: 30.4311 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20840.7 ± 1.3 ų
• Cell temperature: 223.01 ± 0.1 K
• Ambient diffraction temperature: 223.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No