Information card for entry 1544055

Structure parameters

• Formula: C50 H50 Cu3 N4 O10
• Calculated formula: C50 H50 Cu3 N4 O10
• SMILES: [Cu]12(n3c(C(c4ccc(O)cc4)=c4[n]1ccc4)ccc3)OC(=CC(=[O]2)C)C.[Cu]12([n]3c(=C(c4n1ccc4)c1ccc(cc1)O)ccc3)OC(=CC(=[O]2)C)C.[Cu]12(OC(=CC(=[O]1)C)C)OC(=CC(=[O]2)C)C
• Title of publication: Structural diversity in heteroleptic dipyrrinato copper(II) complexes
• Authors of publication: Rakesh Kumar Gupta; Rampal Pandey; Amit Kumar; K.V. Ramanujachary; Samuel E. Lofland; Daya Shankar Pandey
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2014
• Pages of publication: 518 - 527
• a: 8.8013 ± 0.0018 Å
• b: 24.965 ± 0.005 Å
• c: 22.396 ± 0.005 Å
• α: 90°
• β: 91.65 ± 0.03°
• γ: 90°
• Cell volume: 4918.9 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1298
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2375
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No