Information card for entry 1511829

Structure parameters

• Formula: C24 H37 N7 O2
• Calculated formula: C24 H37 N7 O2
• SMILES: Oc1nc([O-])c2nc(C#N)c(nc2n1)C#N.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 19.5748 ± 0.0004 Å
• b: 12.6306 ± 0.0003 Å
• c: 10.3215 ± 0.0003 Å
• α: 90°
• β: 95.1121 ± 0.0012°
• γ: 90°
• Cell volume: 2541.75 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.2391
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No