Information card for entry 4103472

Structure parameters

• Formula: C127 H131 B3 Fe K N9 O16
• Calculated formula: C127 H131 B3 Fe K N9 O16
• SMILES: [Fe]1234([n]5c(c6cccc(c7cccc[n]17)[n]46)cccc5)[n]1c(c4cccc[n]24)cccc1c1cccc[n]31.[K]12345([O]6c7c8cc9c(ccc(c9)CCCC)c7c7c9c(cc%10c7[O]3[B]3([O]2c2c(c7c%11c(cc%12c7ccc(c%12)CCCC)O[B]7(Oc%12c(c(c%13c%14c(cc%15c%13ccc(c%15)CCCC)O[B]6([O]5%14)O8)c5c(cc(cc5)CCCC)c%12)[O]47)[O]1%11)c1c(cc2O3)cc(cc1)CCCC)O%10)cc(cc9)CCCC)([O]=CN(C)C)[O]=CN(C)C.C(C)OCC.CN(C=O)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: 14.907 ± 0.003 Å
• b: 22.538 ± 0.005 Å
• c: 33.355 ± 0.007 Å
• α: 90°
• β: 92.36 ± 0.03°
• γ: 90°
• Cell volume: 11197 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.24
• Weighted residual factors for all reflections included in the refinement: 0.2501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.958
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No