Information card for entry 4103471

Structure parameters

• Formula: C157 H153 B6 Ba2 N13 O35
• Calculated formula: C157 H153 B6 Ba2 N13 O35
• SMILES: c12c3c(cc4ccccc14)O[B]14[O]3[Ba]3567([O]8c9c2c2ccccc2cc9O[B]28[O]3c3c(c8ccccc8cc3O2)c2c3c(cc8ccccc28)O[B]2([O]53)[O]6c3c(c5ccccc5cc3O2)c2c(c(cc3ccccc23)O4)[O]17)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.C[NH2+]C.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Assembly Modulation by Adjusting Countercharges of Heterobimetallic Supramolecular Polymers Composed of Tris(spiroborate) Twin Bowls
• Authors of publication: Hiroshi Danjo; Kadzuya Hirata; Masanori Noda; Susumu Uchiyama; Kiichi Fukui; Masatoshi Kawahata; Isao Azumaya; Kentaro Yamaguchi; Toshifumi Miyazawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15556 - 15558
• a: 14.1442 ± 0.001 Å
• b: 15.7549 ± 0.0011 Å
• c: 18.3915 ± 0.0013 Å
• α: 84.767 ± 0.001°
• β: 79.563 ± 0.001°
• γ: 70.997 ± 0.001°
• Cell volume: 3808.6 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No