Information card for entry 7030259

Structure parameters

• Formula: C28 H29 B N2 O1.5 P
• Calculated formula: C28 H29 B N2 O1.5 P
• SMILES: P(=O)(c1ccc(B2N(c3c(N2CC)cccc3)CC)cc1)(c1ccccc1)c1ccccc1.O
• 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: 9.0888 ± 0.0002 Å
• b: 9.2706 ± 0.0002 Å
• c: 32.2486 ± 0.0006 Å
• α: 92.2206 ± 0.0011°
• β: 94.351 ± 0.001°
• γ: 112.315 ± 0.0011°
• Cell volume: 2499.75 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2264
• 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