Information card for entry 1511828

Structure parameters

• Formula: C11 H4 N6 O2 S2
• Calculated formula: C11 H4 N6 O2 S2
• 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: 12.4709 ± 0.0003 Å
• b: 6.73238 ± 0.00012 Å
• c: 15.9897 ± 0.0003 Å
• α: 90°
• β: 113.534 ± 0.0007°
• γ: 90°
• Cell volume: 1230.81 ± 0.04 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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 significantly intense reflections: 0.0361
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No