Information card for entry 1562880

Structure parameters

• Formula: C22 H15 N3 O2
• Calculated formula: C22 H15 N3 O2
• SMILES: n1c(c2nc(c3ncccc3)cc(c3ccc(cc3)C(=O)O)c2)cccc1
• Title of publication: Construction of monomers and chains assembled by 3d/4f metals and 4′-(4-carboxyphenyl)-2,2′:6′,2″-terpyridine
• Authors of publication: Yang, Juan; Hu, Rui-Xiang; Zhang, Man-Bo
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2012
• Journal volume: 196
• Pages of publication: 398 - 403
• a: 10.194 ± 0.002 Å
• b: 7.1491 ± 0.0014 Å
• c: 22.34 ± 0.005 Å
• α: 90°
• β: 90.56 ± 0.03°
• γ: 90°
• Cell volume: 1628 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No