Information card for entry 7229590

Structure parameters

• Formula: C6 H14 B N O4
• Calculated formula: C6 H14 B N O4
• SMILES: OB(O)O.O=C1NCCCCC1
• Title of publication: Boric Acid Co-crystals in Guar Gelation
• Authors of publication: Perrin, Andrea; Goodwin, Melissa J.; Musa, Osama; Yufit, Dimitrii S.; Steed, Jonathan W.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 6.9008 ± 0.0003 Å
• b: 18.7679 ± 0.0008 Å
• c: 7.4385 ± 0.0003 Å
• α: 90°
• β: 111.334 ± 0.0014°
• γ: 90°
• Cell volume: 897.37 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No