Information card for entry 7701938

Structure parameters

• Formula: C14 H12 Cu N3 O8.5
• Calculated formula: C14 H12 Cu N3 O8.5
• Title of publication: Effect of temperature and ligand protonation on the electronic ground state in Cu(ii) polymers having unusual secondary interactions: a magnetic and catechol oxidase study.
• Authors of publication: Saha, Sandeepta; Biswas, Niladri; Sasmal, Ashok; Gómez-García, Carlos J; Garribba, Eugenio; Bauza, Antonio; Frontera, Antonio; Pilet, Guillaume; Rosair, Georgina M.; Mitra, Samiran; Roy Choudhury, Chirantan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 45
• Pages of publication: 16102 - 16118
• a: 15.323 ± 0.0007 Å
• b: 14.3515 ± 0.0006 Å
• c: 7.4141 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1630.42 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No