Information card for entry 4125235

Structure parameters

• Formula: C12 H10 N4
• Calculated formula: C12 H10 N4
• SMILES: n12ncnc2nccc1c1ccc(cc1)C
• Title of publication: Molecular Engineering of Mechanochromic Materials by Programmed C-H Arylation: Making a Counterpoint in the Chromism Trend.
• Authors of publication: Wu, Jie; Cheng, Yangyang; Lan, Jingbo; Wu, Di; Qian, Shengyou; Yan, Lipeng; He, Zhen; Li, Xiaoyu; Wang, Kai; Zou, Bo; You, Jingsong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 39
• Pages of publication: 12803 - 12812
• a: 17.5558 ± 0.001 Å
• b: 7.0307 ± 0.0004 Å
• c: 17.5147 ± 0.0009 Å
• α: 90°
• β: 106.484 ± 0.006°
• γ: 90°
• Cell volume: 2073 ± 0.2 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No