Information card for entry 2230313

Structure parameters

• Chemical name: 4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine
• Formula: C15 H10 Cl2 N4 O2
• Calculated formula: C15 H10 Cl2 N4 O2
• SMILES: Clc1nc(nc(Cl)c1Oc1c(OC)cccc1)c1ncccn1
• Title of publication: 4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine
• Authors of publication: Ren, Tian-tian; Zhang, Zhong; Zhong, Cong-cong; Yang, Zhong-zhi; Shi, Zhan-wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1334
• a: 10.716 ± 0.002 Å
• b: 8.1112 ± 0.0018 Å
• c: 18.601 ± 0.005 Å
• α: 90°
• β: 106.486 ± 0.003°
• γ: 90°
• Cell volume: 1550.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes