Information card for entry 2230424

Structure parameters

• Chemical name: 2-[4-(Methylsulfanyl)phenyl]naphtho[1,8-<i>de</i>][1,3,2]diazaborinane
• Formula: C17 H15 B N2 S
• Calculated formula: C17 H15 B N2 S
• SMILES: S(c1ccc(cc1)B1Nc2cccc3cccc(N1)c23)C
• Title of publication: 2-[4-(Methylsulfanyl)phenyl]naphtho[1,8-<i>de</i>][1,3,2]diazaborinane
• Authors of publication: Slabber, Cathryn A.; Akerman, Matthew P.; Robinson, Ross S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1338
• a: 13.7594 ± 0.0006 Å
• b: 9.0545 ± 0.0003 Å
• c: 12.783 ± 0.0005 Å
• α: 90°
• β: 113.411 ± 0.005°
• γ: 90°
• Cell volume: 1461.46 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0868
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes