Information card for entry 7030260

Structure parameters

• Formula: C28 H28 B N2 P S
• Calculated formula: C28 H28 B N2 P S
• SMILES: S=P(c1ccc(B2N(c3c(N2CC)cccc3)CC)cc1)(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: 10.1469 ± 0.0001 Å
• b: 15.23 ± 0.0002 Å
• c: 32.2144 ± 0.0003 Å
• α: 90°
• β: 97.0472 ± 0.0005°
• γ: 90°
• Cell volume: 4940.72 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No