Information card for entry 4512434

Structure parameters

• Formula: C94 H96 B3 N10 O22 Y
• Calculated formula: C94 H96 B3 N10 O22 Y
• SMILES: n1(ccccc1)=[O][Y]([O]=CN(C)C)([O]=n1ccccc1)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.O=CN(C)C.O=CN(C)C.O1c2cc3ccccc3c3c2O[B]21Oc1cc4ccccc4c(c4c5ccccc5cc5O[B]6(Oc7cc8ccccc8c(c7O6)c6c7ccccc7cc7O[B]8(Oc9cc%10ccccc%10c3c9O8)Oc67)Oc45)c1O2
• Title of publication: Formation of Lanthanide(III)-Containing Metallosupramolecular Arrays Induced by Tris(spiroborate) Twin Bowl
• Authors of publication: Danjo, Hiroshi; Nakagawa, Toshi; Katagiri, Kosuke; Kawahata, Masatoshi; Yoshigai, Seiki; Miyazawa, Toshifumi; Yamaguchi, Kentaro
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 384
• a: 15.042 ± 0.0017 Å
• b: 15.2159 ± 0.0017 Å
• c: 23.798 ± 0.003 Å
• α: 77.562 ± 0.001°
• β: 76.708 ± 0.001°
• γ: 65.607 ± 0.001°
• Cell volume: 4783 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No