Information card for entry 4328626

Structure parameters

• Formula: C44 H48 Cu2 N12 O8
• Calculated formula: C44 H48 Cu2 N12 O8
• SMILES: c1cccc(Cn2cc(c3ccccc3)nn2)[n]1[Cu]1234[O]=C(O[Cu]4([n]4ccccc4Cn4cc(c5ccccc5)nn4)([O]=C(O1)C)(OC(=[O]3)C)[O]=C(O2)C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Structurally Diverse Copper(II) Complexes of Polyaza Ligands Containing 1,2,3-Triazoles: Site Selectivity and Magnetic Properties
• Authors of publication: Pampa M. Guha; Hoa Phan; Jared S. Kinyon; Wendy S. Brotherton; Kesavapillai Sreenath; J. Tyler Simmons; Zhenxing Wang; Ronald J. Clark; Naresh S. Dalal; Michael Shatruk; Lei Zhu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3465 - 3477
• a: 13.5179 ± 0.0012 Å
• b: 7.6783 ± 0.0007 Å
• c: 23.536 ± 0.002 Å
• α: 90°
• β: 96.182 ± 0.001°
• γ: 90°
• Cell volume: 2428.7 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0348
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No