Information card for entry 1574139

Structure parameters

• Formula: C528 H353 N3 O6
• Calculated formula: C437 H249 N3 O6
• SMILES: N1(C(=O)c2cc3c4c5ccc6C78C9%10c%11c6c5c(cc%11)c5c4c2c(cc5c2cc4cc(c2)c2cc(c5cc(c6cc%11c%12c%13c%14c%15c(ccc7c%15c9cc%14)c7c(cc9c(c%137)c(c%12)C(=O)N(C9=O)C(CCCCC)CCCCC)c7cc9c%12cc(c%13cc(c%14cc(c%15c%16c%17ccc8c8c%17c(ccc%108)c8c%16c%10c(c%15)C(=O)N(C(=O)c%10cc8c8cc(c%10cc(c%15cc4cc(C(C)(C)C)c%15)cc(C(C)(C)C)c%10)cc(c8)c4cc(cc(C(C)(C)C)c4)c4cc(cc(C(C)(C)C)c4)c(c%11)c6)C(CCCCC)CCCCC)cc(c4cc(c6cc(c8cc3cc(c8)c3cc(c8cc(c(c7)c9)cc(C(C)(C)C)c8)cc(C(C)(C)C)c3)cc(C(C)(C)C)c6)cc(C(C)(C)C)c4)c%14)cc(C(C)(C)C)c%13)cc(C(C)(C)C)c%12)cc(C(C)(C)C)c5)cc(C(C)(C)C)c2)C1=O)C(CCCCC)CCCCC.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c%11c%10c%10c%12c%13c%14c%15c%16c%17c%14c%14c%18c%19c%17c%17c%20c%16c%16c%21c%15c%15c%13c%10c3c9c%15c%21c4c8c%16c%20c5c7c%17c%19c6c(c12)c%18c%11c%12%14.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c%11c%10c%10c%12c%13c%14c%15c%16c%17c%18c%15c%12c%12c%15c%18c%18c(c4c8c4c%18c%17c8c4c5c7c4c8c%16c5c4c6c(c12)c(c%145)c%11%13)c%15c9c3c%10%12.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c%11c%10c%10c%12c%13c%14c%15c%16c%17c%18c%15c%12c%12c%10c3c9c3c%12c%18c9c3c4c8c3c4c5c7c5c7c6c(c12)c(c%14c7c%16c5c4c%17c93)c%11%13
• Title of publication: A triply linked propellane-nanoring hybrid serving as a good host
• Authors of publication: Chen, Yan; Chen, Xingyu; Li, Lin; Chen, Xiangping; Xia, Jianlong; Zhang, Lei
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 6822 - 6827
• a: 22.4394 ± 0.0011 Å
• b: 25.032 ± 0.0012 Å
• c: 34.7003 ± 0.0012 Å
• α: 84.936 ± 0.003°
• β: 79.688 ± 0.004°
• γ: 67.852 ± 0.005°
• Cell volume: 17756.8 ± 1.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2463
• Residual factor for significantly intense reflections: 0.1478
• Weighted residual factors for significantly intense reflections: 0.2824
• Weighted residual factors for all reflections included in the refinement: 0.3106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No