Information card for entry 7219767

Structure parameters

• Formula: C21 H33 N18 O15 Sm
• Calculated formula: C21 H33 N18 O15 Sm
• SMILES: [Sm]1(OC(=[O]1)Cn1nc(c3cnccn3)nn1)([OH2])([OH2])([OH2])([OH2])(OC(=O)Cn1nc(c2cnccn2)nn1)([OH2])[OH2].c1c(c2nn(CC(=O)[O-])nn2)nccn1.O.O.O
• Title of publication: Synthesis, crystal structure and catalytic property of a new samarium compound derived from 5-(pyrazin-2-yl)tetrazole-2-acetic acid
• Authors of publication: Chen, Dian Yu; Zou, Jian Hua; Yang, Gao-Wen; Li, Qiao-Yun; Yang, Jie; Shen, Lei
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.562 ± 0.002 Å
• b: 23.525 ± 0.005 Å
• c: 14.459 ± 0.003 Å
• α: 90°
• β: 105.93 ± 0.03°
• γ: 90°
• Cell volume: 3454.7 ± 1.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No