Information card for entry 7228221

Structure parameters

• Formula: C18 H20 Cu N2 O4
• Calculated formula: C18 H20 Cu N2 O4
• SMILES: c12c(C(=[N]([Cu]3(O2)Oc2c(cc(cc2)C)C(=[N]3O)C)O)C)cc(cc1)C
• Title of publication: Difference Hirshfeld fingerprint plots: a tool for studying polymorphs
• Authors of publication: Carter, Damien J.; Raiteri, Paolo; Barnard, Keith R.; Gielink, Rhian; Mocerino, Mauro; Skelton, Brian W.; Vaughan, Jamila G.; Ogden, Mark I.; Rohl, Andrew L.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 2207
• a: 6.2433 ± 0.0004 Å
• b: 8.0884 ± 0.0006 Å
• c: 8.6219 ± 0.0007 Å
• α: 71.541 ± 0.007°
• β: 79.573 ± 0.006°
• γ: 85.986 ± 0.006°
• Cell volume: 406.13 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No