Information card for entry 8106904

Structure parameters

• Formula: C36 H42 Cu N10 O12
• Calculated formula: C36 H42 Cu N10 O12
• Title of publication: Crystal structure of bis(8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylato-κ2 O,O′)copper(II) benzene-1,4-dicarboxylate dihydrate, C36H42CuN10O12
• Authors of publication: Zhu, Ling; Zhou, Tian
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 447 - 449
• a: 5.2227 ± 0.0001 Å
• b: 10.9412 ± 0.0001 Å
• c: 16.7603 ± 0.0002 Å
• α: 96.292 ± 0.001°
• β: 95.972 ± 0.001°
• γ: 100.01 ± 0.001°
• Cell volume: 930.02 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0577
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No