Information card for entry 7245768

Structure parameters

• Formula: C54 H76 Dy N21 O14
• Calculated formula: C54 H70 Dy N21 O11
• SMILES: [Dy]123456(Oc7c([N]2=Nc2[n]1[nH]nn2)c1c(cc7C(=O)[O-])cccc1)(Oc1c([N]4=Nc2[n]3nn[nH]2)c2c(cc1C(=O)[O-])cccc2)Oc1c([N]6=Nc2[n]5nn[nH]2)c2c(cc1C(=O)[O-])cccc2.O.O.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: Syntheses, structures and magnetic properties of mononuclear, dinuclear and tetranuclear dysprosium(III) complexes based on azotetrazole-3-hydroxy-2-naphthoic acid
• Authors of publication: Zhong, Yun-Jing; Zhu, Yu-Ying; Mo, Jin-Lin; Ye, Sheng-Lan; Luo, Wen-Dan; Huang, Xin; Chen, Wen-Bin; Dong, Wen
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 13.5498 ± 0.0002 Å
• b: 14.6671 ± 0.0002 Å
• c: 17.4729 ± 0.0003 Å
• α: 75.573 ± 0.001°
• β: 81.545 ± 0.001°
• γ: 73.268 ± 0.002°
• Cell volume: 3209.98 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0514
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No