Information card for entry 7155214

Structure parameters

• Formula: C12 H10 N4
• Calculated formula: C12 H10 N4
• SMILES: c1ccc(c2cc(c3ccc[nH]3)ncn2)[nH]1
• Title of publication: Dipyrrolylpyrimidines as anion-responsive π-electronic systems.
• Authors of publication: Haketa, Yohei; Tamura, Yuki; Yasuda, Nobuhiro; Maeda, Hiromitsu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 8035 - 8038
• a: 13.25 ± 0.0007 Å
• b: 4.9503 ± 0.0003 Å
• c: 15.2995 ± 0.0008 Å
• α: 90°
• β: 102.893 ± 0.004°
• γ: 90°
• Cell volume: 978.22 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1039
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.78201 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No