Information card for entry 7109673

Structure parameters

• Formula: C30 H22 Cl2 Cu2 N4 O8
• Calculated formula: C30 H22 Cl2 Cu2 N4 O8
• SMILES: c12c(cc(cc2)C(=O)O)[N]2=C(C)c3[n](cccc3)[Cu]32([Cl][Cu]24([N](c5c(C(=O)O4)ccc(c5)C(=O)O)=C(C)c4[n]2cccc4)[Cl]3)OC1=O
• Title of publication: Reversible switching of the electronic ground state in a pentacoordinated Cu(II) complex
• Authors of publication: Ashok Sasmal; Sandeepta Saha; Carlos J. Gomez-Garcia; Cedric Desplanches; Eugenio Garribba; Antonio Bauza; Antonio Frontera; Reum Scott; Ray J. Butcher; Samiran Mitra
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7806
• a: 8.9063 ± 0.0006 Å
• b: 9.086 ± 0.0005 Å
• c: 11.3268 ± 0.0006 Å
• α: 92.966 ± 0.004°
• β: 93.718 ± 0.005°
• γ: 114.679 ± 0.006°
• Cell volume: 827.98 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No