Information card for entry 8103222

Structure parameters

• Formula: C22 H19 Cl N4 O5
• Calculated formula: C22 H19 Cl N4 O5
• SMILES: c1(c(c(cc(c1)Cl)Cn1cncc1)O)Cn1cncc1.c1(C(=O)O)ccc(C(=O)O)cc1
• Title of publication: Crystal structure of 2,6-bis[(imidazol-1-yl)methyl]-4-chlorophenol — terephthalic acid (1:1), C14H13ClN4O • C8H6O4
• Authors of publication: Wenhai Wang; Lingxin Chen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 531
• a: 7.207 ± 0.002 Å
• b: 12.087 ± 0.007 Å
• c: 12.213 ± 0.004 Å
• α: 103.01 ± 0.04°
• β: 90.08 ± 0.03°
• γ: 102.2 ± 0.03°
• Cell volume: 1011.8 ± 0.8 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No