Information card for entry 2215362

Structure parameters

• Chemical name: Hexamethylenetetraminium disalicylatoborate
• Formula: C20 H21 B N4 O6
• Calculated formula: C20 H21 B N4 O6
• SMILES: [NH+]12CN3CN(C1)CN(C2)C3.O1[B-]2(Oc3c(C1=O)cccc3)OC(=O)c1c(O2)cccc1
• Title of publication: Hexamethylenetetraminium disalicylatoborate
• Authors of publication: Wei-He Han; Ping Li; Zhi-Hong Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3946 - o3946
• a: 8.697 ± 0.004 Å
• b: 10.164 ± 0.005 Å
• c: 12.212 ± 0.006 Å
• α: 71.111 ± 0.007°
• β: 72.765 ± 0.006°
• γ: 79.16 ± 0.007°
• Cell volume: 970.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes