Information card for entry 8106794

Structure parameters

• Formula: C17 H22 B N3 O7
• Calculated formula: C17 H22 B N3 O7
• SMILES: O.O.O1CC[NH]2CCO[B]12c1cccc(/N=C/c2c(O)ccc(N(=O)=O)c2)c1
• Title of publication: Crystal structure of (E)-4-nitro-2-(((3-(tetrahydro-8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxaborol-8-yl)phenyl)imino)methyl)phenol – water (1/2), C17H18BN3O5·2H2O
• Authors of publication: Ge, Chunhua; Liu, Juanjuan; Xü, Zhe; Zhang, Yang; Zhang, Xiangdong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 89 - 91
• a: 19.5516 ± 0.0019 Å
• b: 4.8474 ± 0.0005 Å
• c: 19.3396 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1832.9 ± 0.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No