Information card for entry 7706475

Structure parameters

• Formula: C14.5 H18 Cl N6 O2
• Calculated formula: C14.5 H18 Cl N6 O2
• SMILES: ClCCl.n1(ncc(c1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)c1nccnc1
• Title of publication: Multifunctional properties of {CuLn} systems involving nitrogen-rich nitronyl nitroxide: single-molecule magnet behavior, luminescence, magnetocaloric effects and heat capacity.
• Authors of publication: Li, Hongdao; Jing, Pei; Lu, Jiao; Xi, Lu; Wang, Qi; Ding, Lifeng; Wang, Wen-Min; Song, Zhenjun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 2854 - 2863
• a: 6.6243 ± 0.0008 Å
• b: 15.4438 ± 0.0017 Å
• c: 16.5551 ± 0.0017 Å
• α: 91.772 ± 0.006°
• β: 101.017 ± 0.006°
• γ: 100.69 ± 0.006°
• Cell volume: 1629.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1355
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No