Information card for entry 7225185

Structure parameters

• Chemical name: di(chrysazinato)-di-copper(II)
• Formula: C28 H12 Cu2 O8
• Calculated formula: C28 H12 Cu2 O8
• SMILES: [Cu]123[O](=C4c5c(O1)cccc5C(=O)c1c4c(O4)ccc1)[Cu]41[O]2=C2c4c(cccc4C(=O)c4c2c(O3)ccc4)O1
• Title of publication: Transition metal coordination complexes of chrysazin
• Authors of publication: Beldon, Patrick J.; Henke, Sebastian; Monserrat, Bartomeu; Tominaka, Satoshi; Stock, Norbert; Cheetham, Anthony K.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 27
• Pages of publication: 5121
• a: 13.5308 ± 0.0003 Å
• b: 7.7288 ± 0.0002 Å
• c: 19.6854 ± 0.0004 Å
• α: 90°
• β: 99.38 ± 0.002°
• γ: 90°
• Cell volume: 2031.11 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0364
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No