Information card for entry 4131626

Structure parameters

• Common name: 2P4M-2
• Formula: C228 H216 N32
• Calculated formula: C228 H216 N32
• SMILES: C12=C3c4ccc(cc4)C=NCCN4CCN=Cc5ccc(C6=C7c8ccc(cc8)C=NCCN8CCN=Cc9ccc(C%10=C(c%11ccc(cc%11)C=NCCN(CCN=Cc%11ccc(C%12=C%13c%14ccc(cc%14)C=NCCN(CCN=Cc%14ccc(C(=C%15c%16ccc(cc%16)C=NCCN(CCN=Cc%16ccc%13cc%16)CCN=Cc%13ccc(C(=C(c%16ccc(cc%16)C=NCC8)c8ccc(cc8)C=NCCN(CCN=Cc8ccc%10cc8)CCN=Cc8ccc%12cc8)c8ccc(cc8)C=NCCN(CCN=Cc8ccc7cc8)CCN=Cc7ccc%15cc7)cc%13)c7ccc(cc7)C=NCC4)cc%14)CCN=Cc4ccc3cc4)cc%11)CCN=Cc3ccc2cc3)c2ccc(cc2)C=NCCN(CCN=Cc2ccc1cc2)CCN=Cc1ccc6cc1)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: 35.7068 ± 0.0006 Å
• b: 35.7068 ± 0.0006 Å
• c: 22.6261 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 24982.9 ± 0.7 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 181
• Hermann-Mauguin space group symbol: P 64 2 2
• Hall space group symbol: P 64 2 (0 0 2)
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No