Information card for entry 7228994

Structure parameters

• Formula: C28 H86 Cl4 O24 P4 Sc2
• Calculated formula: C28 H86 Cl4 O24 P4 Sc2
• SMILES: C1P(=[O][Sc]23([O]=P(OC(C)C)(OC(C)C)CP(=[O][Sc]([OH]2)([O]=P1(OC(C)C)OC(C)C)([OH]3)([OH2])[OH2])(OC(C)C)OC(C)C)([OH2])[OH2])(OC(C)C)OC(C)C.CO.[Cl-].[Cl-].O.O.CO.[Cl-].[Cl-].O.O
• Title of publication: Lanthanide contraction and chelating effect on a new family of lanthanide complexes with tetrakis(O-isopropyl)methyle-nediphosphonate: synthesis, structures and terahertz time-domain spectroscopy
• Authors of publication: Ma, Yan; Yang, Yong-Sheng; Jiang, Yu-Han; Li, Yue-Xue; Liu, Min; Li, Zhong-Feng; Han, Hong-Liang; Yang, Yu-Ping; Xin, Xiu-Lan; Jin, Qiong-Hua
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 66
• Pages of publication: 41651
• a: 10.2541 ± 0.0011 Å
• b: 12.3626 ± 0.0014 Å
• c: 12.4492 ± 0.0016 Å
• α: 77.13 ± 0.001°
• β: 81.321 ± 0.002°
• γ: 67.067 ± 0.001°
• Cell volume: 1413.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.2115
• Weighted residual factors for all reflections included in the refinement: 0.2474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No