Information card for entry 1565042

Structure parameters

• Chemical name: 1-hydroxybutan-2-aminium tetra(imidazol-1-yl)borate dihydrate
• Formula: C20 H36 B N9 O3
• Calculated formula: C20 H36 B N9 O3
• SMILES: [B](n1c(ncc1)C)(n1c(ncc1)C)(n1c(ncc1)C)n1c(ncc1)C.OCC([NH3+])CC.O.O
• Title of publication: Simplifying and expanding the scope of boron imidazolate framework (BIF) synthesis using mechanochemistry
• Authors of publication: Lennox, Cameron B.; Do, Jean-Louis; Crew, Joshua G.; Arhangelskis, Mihails; Titi, Hatem M.; Howarth, Ashlee J.; Farha, Omar K.; Friščić, Tomislav
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.3725 ± 0.0002 Å
• b: 7.2227 ± 0.0002 Å
• c: 23.4925 ± 0.0006 Å
• α: 90°
• β: 97.826 ± 0.002°
• γ: 90°
• Cell volume: 1239.31 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No