Information card for entry 1553693

Structure parameters

• Formula: C29 H34 B Br2 N
• Calculated formula: C29 H34 B Br2 N
• SMILES: Brc1ccc2c(c1)[B]1([N](C)(Cc3cc(C(C)(C)C)cc(c13)C(C)(C)C)C)c1c2ccc(Br)c1
• Title of publication: Design of bond-cleavage-induced intramolecular charge transfer emission with dibenzoboroles and their application to ratiometric sensors for discriminating chain lengths of alkanes
• Authors of publication: Matsumoto, Takuya; Takamine, Hirofumi; Tanaka, Kazuo; Chujo, Yoshiki
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 1
• Journal issue: 11
• Pages of publication: 2368
• a: 7.9955 ± 0.0014 Å
• b: 11.139 ± 0.002 Å
• c: 14.735 ± 0.003 Å
• α: 87.095 ± 0.006°
• β: 78.445 ± 0.006°
• γ: 81.208 ± 0.006°
• Cell volume: 1270.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1758
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No