Information card for entry 4131625

Structure parameters

• Common name: 6P-1
• Formula: C228 H216 N32
• Calculated formula: C228 H216 N32
• SMILES: N1=Cc2ccc(C3=C(c4ccc(cc4)C=NCCN(C4)C5)c6ccc(cc6)C=NCCN6CCN=Cc7ccc(cc7)C7=C(c8ccc(cc8)C=NC4)c4ccc(cc4)C=NCCN4CCN=Cc8ccc(cc8)C8=C(c9ccc(cc9)C=NC5)c5ccc(cc5)C=NCCN(CCN=Cc5ccc3cc5)CCN=Cc3ccc(cc3)C3=C5c9ccc(cc9)C=NCCN9CCN=Cc%10ccc(cc%10)C(=C(c%10ccc(cc%10)C=NCC4)c4ccc(cc4)C=NCCN(CCN=Cc4ccc7cc4)CCN=Cc4ccc(cc4)C(=C(c4ccc(cc4)C=NCC6)c4ccc(cc4)C=NCCN(CC1)CCN=Cc1ccc5cc1)c1ccc(cc1)C=NCC9)c1ccc(cc1)C=NCCN(CCN=Cc1ccc8cc1)CCN=Cc1ccc3cc1)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: 29.0242 ± 0.0009 Å
• b: 29.0242 ± 0.0009 Å
• c: 30.6505 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 22360.9 ± 1.3 ų
• Cell temperature: 223 ± 0.1 K
• Ambient diffraction temperature: 223 ± 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: 0.1044
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No