Information card for entry 1548144

Structure parameters

• Formula: C247.73 H123.18 N2
• Calculated formula: C247.727 H123.18 N2
• SMILES: N12c3c4cc(cc3c3cc(cc5c3c1c1c3c5cc(cc3c3cc(cc5c6cc(cc4c6c2c1c35)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)c1cc2c3N4c5c6c(c3c1)cc(C(C)(C)C)cc6c1cc(cc3c1c5c1c5c3cc(cc5c3cc(cc2c3c41)C(C)(C)C)C(C)(C)C)C(C)(C)C.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c8c(c6c7c2c38)c1c5c94.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41.c1cccc(c1)C.c1cc(ccc1)C.c1cccc(c1)C.c1c(cccc1)C
• Title of publication: Supramolecular assemblies of a nitrogen-embedded buckybowl dimer with C₆₀.
• Authors of publication: Yokoi, Hiroki; Hiroto, Satoru; Sakamaki, Daisuke; Seki, Shu; Shinokubo, Hiroshi
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 819 - 824
• a: 13.1579 ± 0.0002 Å
• b: 37.8588 ± 0.0007 Å
• c: 30.9277 ± 0.0005 Å
• α: 90°
• β: 96.192 ± 0.002°
• γ: 90°
• Cell volume: 15316.5 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1362
• Residual factor for significantly intense reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.3079
• Weighted residual factors for all reflections included in the refinement: 0.3338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No