Information card for entry 4033950

Structure parameters

• Formula: C460 H251 Cl7
• Calculated formula: C460 H251 Cl7
• SMILES: C(C)(c1cc2c3cc4cc(c3)c3cc(cc(c3)C(C)(C)C)c3cc(cc(c3)C(C)(C)C)c3cc(cc(c3)c3cc5cc(c3)c3cc(C(C)(C)C)cc(c6cc(cc(c7cc(cc(c8cc(cc(c9cc(cc5c9)C(C)(C)C)c8)C(C)(C)C)c7)c5cc7cc(c5)c5cc(cc(c8cc(cc(c9cc(c%10cc%11cc(c%10)c%10cc(cc(c%12cc(cc(c%13cc4cc(c4cc(cc(c%14cc(cc%11c%14)C(C)(C)C)c4)C(C)(C)C)c%13)c%12)C(C)(C)C)c%10)C(C)(C)C)cc(c4cc(cc(c%10cc(cc7c%10)C(C)(C)C)c4)C(C)(C)C)c9)c8)C(C)(C)C)c5)C(C)(C)C)c6)C(C)(C)C)c3)c3cc(cc(c3)C(C)(C)C)c(c2)c1)(C)C.c1ccccc1Cl.c1ccc(cc1)Cl.c1ccc(cc1)Cl.c1cccc(c1)Cl.c1ccc(cc1)Cl.c12c3c4c5c6c1c1c7c2c2c8c3c3c9c4c4c5c5c%10c6c6c1c1c%11c7c7c2c2c8c8c3c3c9c9c4c4c5c5c%10c%10c6c1c1c6c%11c7c7c2c2c8c8c3c3c9c4c4c5c5c%10c1c1c6c7c2c2c8c3c4c5c12.c12c3c4c5c6c1c1c7c2c2c8c3c3c9c4c4c5c5c%10c6c6c1c1c%11c7c7c2c2c8c8c3c3c9c9c4c4c5c5c%10c%10c6c1c1c6c%11c7c7c2c2c8c8c3c3c9c4c4c5c5c%10c1c1c6c7c2c2c8c3c4c5c12.Clc1ccccc1.c12c3c4c5c6c1c1c7c8c6c6c9c%10c%11c%12c%13c%14c%15c%12c9c9c%12c%16c(c4c4c3c3c%17c%18c%19c(c(c%20c%21c%19c%19c%22c%23c%24c%25c(c7c7c%25c%25c%26c%24c%22c%21c(c%26c%13c%25c%11c7c8%10)c%14%20)c7c%23c(c3c2c17)c%17%19)c%15%12)c%16c4%18)c9c56.Clc1ccccc1
• Title of publication: Synthesis, Structures, and Assembly of Geodesic Phenine Frameworks with Isoreticular Networks of [ n]Cyclo- para-phenylenes.
• Authors of publication: Sun, Zhe; Mio, Tatsuru; Ikemoto, Koki; Sato, Sota; Isobe, Hiroyuki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3500 - 3507
• a: 19.82 ± 0.004 Å
• b: 20.51 ± 0.004 Å
• c: 38.69 ± 0.008 Å
• α: 81.65 ± 0.03°
• β: 78.06 ± 0.03°
• γ: 77.99 ± 0.03°
• Cell volume: 14965 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1772
• Residual factor for significantly intense reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.3685
• Weighted residual factors for all reflections included in the refinement: 0.4073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.621
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No