Information card for entry 7051679

Structure parameters

• Common name: 6-Nitro-((E)-3-phenylallylidene)-2,3- dihydrobenzo(d)(1,3,2)oxazaborole
• Chemical name: 6-Nitro-((E)-3-phenylallylidene)-2,3-dihydrobenzo[d][1,3,2]oxazaborole
• Formula: C28 H24 B N O
• Calculated formula: C28 H24 B N O
• Title of publication: Synthesis and non-linear optical characterization of novel borinate derivatives of cinnamaldehyde
• Authors of publication: Rodríguez, Mario; Maldonado, José Luis; Ramos-Ortíz, Gabriel; Lamère, Jean François; Lacroix, Pascal G.; Farfán, Norberto; Ochoa, Ma. Eugenia; Santillan, Rosa; Meneses-Nava, Marco Antonio; Barbosa-García, Oracio; Nakatani, Keitaro
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 1693
• a: 9.987 ± 0.002 Å
• b: 26.152 ± 0.005 Å
• c: 8.529 ± 0.0017 Å
• α: 90°
• β: 94.71 ± 0.03°
• γ: 90°
• Cell volume: 2220.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.103
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No