Information card for entry 2015909

Structure parameters

• Chemical name: Diaquabis[4-(4H-1,2,4-triazol-4-yl)benzoato-κ^2^O,O']copper(II)
• Formula: C18 H16 Cu N6 O6
• Calculated formula: C18 H16 Cu N6 O6
• SMILES: [Cu](OC(=O)c1ccc(n2cnnc2)cc1)(OC(=O)c1ccc(n2cnnc2)cc1)([OH2])[OH2]
• Title of publication: Diaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ^2^<i>O</i>,<i>O</i>']cobalt(II), and the cadmium(II) and copper(II) analogues: new self-complementary hydrogen-bond donor/acceptor modules for designing hydrogen-bonded frameworks
• Authors of publication: Lukashuk, Liliana V.; Lysenko, Andrey B.; Rusanov, Eduard B.; Chernega, Alexander N.; Domasevitch, Konstantin V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m140 - m143
• a: 13.4483 ± 0.0004 Å
• b: 10.0101 ± 0.0003 Å
• c: 14.4749 ± 0.0005 Å
• α: 90°
• β: 111.674 ± 0.002°
• γ: 90°
• Cell volume: 1810.83 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes