Information card for entry 1561271

Structure parameters

• Formula: C16 H13 N3 O3
• Calculated formula: C16 H13 N3 O3
• SMILES: n1ccc(cc1)c1nc(cc(c1)C(=O)O)c1ccncc1.O
• Title of publication: Structural diversity of a series of terpyridyl carboxylate coordination polymers: Luminescent sensor and magnetic properties
• Authors of publication: Yuan, Fei; Yuan, Chun-Mei; Hu, Huai-Ming; Wang, Ting-Ting; Zhou, Chun-Sheng
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2018
• Journal volume: 258
• Pages of publication: 588 - 601
• a: 13.086 ± 0.003 Å
• b: 10.706 ± 0.002 Å
• c: 19.48 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2729.1 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No