Information card for entry 7240022

Structure parameters

• Formula: C9 H8 N4
• Calculated formula: C9 H8 N4
• SMILES: c1cncc(c1)c1ccnc(n1)N
• Title of publication: From an organic ligand to a metal‒organic coordination polymer, and to a metal‒organic coordination polymer‒cocrystal composite: a continuous promotion of the proton conductivity of crystalline materials
• Authors of publication: Liang, Xiaoqiang; Cao, Tingting; Wang, Li; Zheng, Changzheng; Zhao, Yamei; Zhang, Feng; Wen, Chen; Feng, Lei; Wan, Chengan
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 1414 - 1424
• a: 6.467 ± 0.007 Å
• b: 7.524 ± 0.008 Å
• c: 16.983 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 826.4 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No