Information card for entry 1548255

Structure parameters

• Formula: C31 H32 B2 Cl N5 O
• Calculated formula: C31 H32 B2 Cl N5 O
• SMILES: [B@@]12(c3ccccc3)c3[n]([B@@](c4[n]2ccn4C)(c2ccccc2)N=C1c1ccc(cc1)Cl)ccn3C.C1CCCO1.[B@]12(c3ccccc3)c3[n]([B@](c4[n]2ccn4C)(c2ccccc2)N=C1c1ccc(cc1)Cl)ccn3C.C1CCCO1
• Title of publication: Ambiphilic boron in 1,4,2,5-diazadiborinine
• Authors of publication: Baolin Wang; Yongxin Li; Rakesh Ganguly; Hajime Hirao; Rei Kinjo
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 11871
• a: 7.5717 ± 0.0011 Å
• b: 13.808 ± 0.002 Å
• c: 27.35 ± 0.004 Å
• α: 90°
• β: 96.647 ± 0.005°
• γ: 90°
• Cell volume: 2840.2 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No