Information card for entry 7004183

Structure parameters

• Common name: alpha-oximino(N-methyl-2-benzimidazolyl)-acetonitrile
• Chemical name: alpha-oximino(N-methyl-2-benzimidazolyl)-acetonitrile
• Formula: C10 H10 N4 O2
• Calculated formula: C10 H10 N4 O2
• SMILES: c1(/C(=N/O)C#N)nc2c(cccc2)n1C.O
• 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: 7.1446 ± 0.0018 Å
• b: 8.587 ± 0.002 Å
• c: 8.988 ± 0.002 Å
• α: 96.67 ± 0.02°
• β: 109.37 ± 0.018°
• γ: 99.79 ± 0.02°
• Cell volume: 503.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No