Information card for entry 7004184

Structure parameters

• Common name: alfa-Oximino(2-benzoxazolyl)-acetonitrile
• Chemical name: alfa-Oximino(2-benzoxazolyl)-acetonitrile
• Formula: C18 H10 N6 O4
• Calculated formula: C18 H10 N6 O4
• SMILES: c1([C-](C#N)N=O)nc2c(cccc2)o1.c1(/C(=N/O)C#N)[nH+]c2c(cccc2)o1
• Title of publication: Benz(2-heteroaryl)cyanoximes and their Tl(i) complexes: new room temperature blue emitters
• Authors of publication: Ilkun, Olesya T.; Archibald, Stephen J.; Barnes, Charles L.; Gerasimchuk, Nikolay; Biagioni, Richard; Silchenko, Svitlana; Gerasimchuk, Olga A.; Nemykin, Victor N.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 42
• Pages of publication: 5715 - 5729
• a: 14.1723 ± 0.0019 Å
• b: 7.1591 ± 0.001 Å
• c: 17.461 ± 0.002 Å
• α: 90°
• β: 101.404 ± 0.002°
• γ: 90°
• Cell volume: 1736.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.2129
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.2407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No