Information card for entry 4515064

Structure parameters

• Formula: C7 H15 N8 Nd O13
• Calculated formula: C7 H15 N8 Nd O13
• SMILES: [Nd]145(ON(=[O]1)=O)(ON(=[O]4)=O)(ON(=[O]5)=O)([OH2])([OH2])([OH2])[OH2].C1(=C2C=CN(C=C2)C)N=NN=N1
• Title of publication: Photochromic Lanthanide(III) Materials with Ion Sensing Based on Pyridinium Tetrazolate Zwitterion.
• Authors of publication: Cai, Li-Zhen; Chen, Xiang-Yi; Wang, Ming-Sheng; Guo, Guo-Cong
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 7492 - 7497
• a: 6.6163 ± 0.0014 Å
• b: 10.768 ± 0.002 Å
• c: 13.358 ± 0.003 Å
• α: 89.828 ± 0.006°
• β: 87.666 ± 0.007°
• γ: 79.148 ± 0.007°
• Cell volume: 933.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0175
• Residual factor for significantly intense reflections: 0.0158
• Weighted residual factors for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.0409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No