Information card for entry 7224470

Structure parameters

• Formula: C326 H491 N23 Nd19 O159 P5 S20
• Calculated formula: C279 H234 N12 Nd19 O134 P5 S20
• SMILES: [Nd]1234(Oc5c6S(=O)(=O)c7c(c(S(=O)(=O)c8c9O[Nd]%10(Oc%11c(S(=[O]%10)(=O)c9cc(c8)C(C)(C)C)cc(cc%11S(=O)(=O)c5cc(c6)C(C)(C)C)C(C)(C)C)([O]=P5(O[Nd]689([O]=P(O[Nd](O5)([O]=CN(C)C)([O]=CO1)OC=[O]6)(O[Nd]([O]=CO3)([OH2])O[Nd]13O[Nd]56%10%11Oc%12c%13S(=O)(=O)c%14c(O[Nd]%15%16(O[Nd]%17(Oc%18c%19S(=O)(=O)c%20c%21O[Nd]%22%23Oc%24c(S(=O)(=O)c%18cc(c%19)C(C)(C)C)cc(cc%24S(=O)(=O)c%18c%19O[Nd]%24(Oc%25c%26S(=[O]%24)(=O)c%24c%27O[Nd]%28(Oc%29c(S(=O)(=O)c%25cc(c%26)C(C)(C)C)cc(cc%29S(=[O][Nd]%25%26([O]=P(O[Nd]%29([O]=S%30(=O)c%31c%32O[Nd]%33%34(Oc%35c(S(=O)(=O)c%32cc(c%31)C(C)(C)C)cc(cc%35S(=O)(=O)c%31c(O%33)c(S(=O)(=O)c%32c(O%34)c%30cc(c%32)C(C)(C)C)cc(c%31)C(C)(C)C)C(C)(C)C)(O%29)OC(=O)O%26)([O]=CN(C)C)([O]=CN(C)C)[O]=CO%25)(O[Nd](O%28)([O]=C(O%15)O%23)[O]=CN(C)C)c%15ccccc%15)[O]=CN(C)C)(=O)c%15c(O)c(S(=O)(=O)c%27cc(c%24)C(C)(C)C)cc(c%15)C(C)(C)C)C(C)(C)C)(OP(=O)(O[Nd]%15(O%22)([O]=CN(C)C)[O]=C%22O[Nd]([O]=C(O%11)O%16)(OC(=O)O[Nd]([O]=CN(C)C)(O%22)([O]=P(O%17)(O8)c8ccccc8)[O]=CO%15)[O]=CO1)c1ccccc1)[OH2])([O]=S(=O)(c%21cc(c%20)C(C)(C)C)c%19cc(c%18)C(C)(C)C)[O]=CN(C)C)C(C)(C)C)([O]=CN(C)C)[O]=CO%10)([O]=CN(C)C)[O]=C(O3)O9)c(S(=O)(=O)c1c(O5)c(S(=O)(=O)c3c(O6)c(S(=O)(=O)c%12cc(c%13)C(C)(C)C)cc(c3)C(C)(C)C)cc(c1)C(C)(C)C)cc(c%14)C(C)(C)C)c1ccccc1)[O]=CN(C)C)c1ccccc1)(O2)[O]=CN(C)C)cc(c7)C(C)(C)C)O4)[OH2].O.O.O.O.O
• Title of publication: Syntheses, structures, luminescence and magnetic properties of three high-nuclearity neodymium compounds based on mixed sulfonylcalix[4]arene-phosphonate ligands
• Authors of publication: Su, Kongzhao; Jiang, Feilong; Wu, Mingyan; Qian, Jinjie; Pang, Jiandong; Yuan, Daqiang; Hong, Maochun
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4921
• a: 23.9081 ± 0.0004 Å
• b: 26.1353 ± 0.0005 Å
• c: 43.1391 ± 0.0005 Å
• α: 72.952 ± 0.001°
• β: 75.918 ± 0.001°
• γ: 63.911 ± 0.002°
• Cell volume: 22938.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No