Information card for entry 1511825

Structure parameters

• Formula: C8 H3.3333 N6 O2.6667
• Calculated formula: C8 H3.33333 N6 O2.66667
• SMILES: O=C1NC(=O)Nc2nc(c(nc12)C#N)C#N.O
• Title of publication: Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity
• Authors of publication: Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki
• Journal of publication: The Journal of Physical Chemistry A
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 17
• Pages of publication: 3614
• a: 5.59928 ± 0.0001 Å
• b: 24.2233 ± 0.0005 Å
• c: 19.9883 ± 0.0004 Å
• α: 90°
• β: 91.9071 ± 0.0008°
• γ: 90°
• Cell volume: 2709.57 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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 significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No