Information card for entry 7055498

Structure parameters

• Common name: mono BODIPY of 1,4-di(2-pyridyl)aminophthalazine
• Formula: C18 H15 B F2 N6 O
• Calculated formula: C18 H15 B F2 N6 O
• SMILES: O.c12c3c(c(n[n]1[B](n1c(cccc1)=N2)(F)F)Nc1ccccn1)cccc3
• Title of publication: Blue highly fluorescent boron difluoride complexes based on phthalazine–pyridine
• Authors of publication: Vuong, Thi Minh Ha; Weimmerskirch-Aubatin, Jennifer; Lohier, Jean-François; Bar, Nathalie; Boudin, Sophie; Labbé, Christophe; Gourbilleau, Fabrice; Nguyen, Hien; Dang, Tung Thanh; Villemin, Didier
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 6070
• a: 10.5846 ± 0.0004 Å
• b: 7.6098 ± 0.0003 Å
• c: 21.9235 ± 0.001 Å
• α: 90°
• β: 100.651 ± 0.002°
• γ: 90°
• Cell volume: 1735.44 ± 0.12 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No