Information card for entry 7030265

Structure parameters

• Formula: C26 H26 B N2 P S2
• Calculated formula: C26 H26 B N2 P S2
• SMILES: s1c(B2N(c3c(N2CC)cccc3)CC)ccc1P(=S)(c1ccccc1)c1ccccc1
• Title of publication: Syntheses of rod-shaped fluorescent 1,3,2-benzodiazaboroles with phosphonium, and phosphane chalcogenide acceptor functions.
• Authors of publication: Weber, Lothar; Kuhtz, Henry; Böhling, Lena; Brockhinke, Andreas; Chrostowska, Anna; Dargelos, Alain; Mazière, Audrey; Stammler, Hans-Georg; Neumann, Beate
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 34
• Pages of publication: 10440 - 10452
• a: 18.8093 ± 0.0007 Å
• b: 8.111 ± 0.0003 Å
• c: 17.4215 ± 0.0006 Å
• α: 90°
• β: 116.364 ± 0.0019°
• γ: 90°
• Cell volume: 2381.42 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No