Information card for entry 7030263

Structure parameters

• Formula: C30 H34 B N2 O4 P S
• Calculated formula: C30 H34 B N2 O4 P S
• SMILES: [P+](c1ccc(B2N(c3c(N2CC)cccc3)CC)cc1)(c1ccccc1)(c1ccccc1)C.S(=O)(=O)([O-])OC
• 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: 19.6129 ± 0.0003 Å
• b: 8.4143 ± 0.0001 Å
• c: 18.1021 ± 0.0002 Å
• α: 90°
• β: 110.722 ± 0.0007°
• γ: 90°
• Cell volume: 2794.11 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No