Information card for entry 7241642

Structure parameters

• Formula: C13 H36 B2 N2 O
• Calculated formula: C13 H36 B2 N2 O
• SMILES: O1CCCC1.[N](CCC)(CCC)(CCC)[BH2][NH2][BH3]
• Title of publication: Syntheses, formation mechanisms and structures of a series of linear diborazanes
• Authors of publication: Li, Huizhen; Wang, Ruirui; Kang, Jiaxin; Li, Shujun; Zhou, Ai-Ju; Han, Dong-xue; Guan, Hong-Yu; Austin, Douglas J.; Yue, Yanfeng
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 404 - 410
• a: 8.168 ± 0.0006 Å
• b: 9.1913 ± 0.0006 Å
• c: 12.2517 ± 0.0008 Å
• α: 100.972 ± 0.006°
• β: 106.036 ± 0.006°
• γ: 90.602 ± 0.006°
• Cell volume: 865.9 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No