Information card for entry 7210615

Structure parameters

• Formula: C11 H10 N4
• Calculated formula: C11 H10 N4
• SMILES: c1nccn1Cc1nc2ccccc2[nH]1
• Title of publication: Dynamic one-dimensional water in a nonporous organic solid with optics response
• Authors of publication: Wang, Yong-Tao; Tang, Gui-Mei; Wang, Jin-Hua; Wan, Wen-Zhu; Qin, Tin-Xiao; Wang, Yong-Qiang; Mou, Kai-Li; Li, Tian-Duo; Ma, Lu-Fang
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 37
• Pages of publication: 7430
• a: 7.0582 ± 0.0013 Å
• b: 17.577 ± 0.003 Å
• c: 8.5676 ± 0.0016 Å
• α: 90°
• β: 101.257 ± 0.002°
• γ: 90°
• Cell volume: 1042.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0714
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No