Information card for entry 7057847

Structure parameters

• Formula: C48 H56 As6 Cu4 Mo36 N32 Na2 O128
• Calculated formula: C48 H56 As6 Cu4 Mo36 N32 Na2 O128
• SMILES: c1c[n-]cn1.c1c[n-]cn1.c1cncn1[Cu]n1cncc1.[Mo]1234(O[Mo]567(=O)[O]8[As]9[O]%10[Mo]%11([O]59)(O3)([O]46[As]34=[O]5[Mo]69(O[Mo]%12%13%14([O]%15=[As]%16([As]%17%18=[O]%19[Mo]%20%21%22(=O)O[Mo]%23%24%25(=O)O[Mo]%26%27%19([O]%19[As]%28%29=[O]%25[Mo]%25%30(=O)(O[Mo]%31%32(=O)(O%20)O[Mo]%20([O]%21%28%31)([O]%17[Mo]%17%19(=O)(O[Mo]%19%21(=O)(O[Mo](=O)(O%30)(O[Mo]%28%30%31(O[Mo]%33%34(=O)(O%25)O[Mo]%25%35%36(=O)[O]%37%38[As]%39%40=[O]%41[Mo]%42%43(=O)(O[Mo]%44%37([O]([Mo](O%28)([O]%30%40)(O%21)(O%43)=O)[As]([O]%35%44)[O]%31%36)(=O)O[Mo]%21%38(O%25)(O[Mo](O%23)(=O)([O]%33%39)(O%34)O[Mo]%41(O%42)(O%21)(=O)O%27)=O)O%17)=O)(O%32)[O]%29%19)O%20)O%26)([O]%18%22)=O)O%24)=O)[O]%17[Mo]%18%19%15([O]%15%20[As]%21%22=[O]%23[Mo]%24%25%26(=O)O[Mo]%27%28%29(=O)[O]%21[Mo]%21%30(O[Mo]%17%15([O]%16[Mo](O[Mo]5(O[Mo]58(O%21)([O]3[Mo]%10(O%29)(=O)(O[Mo]3(=O)(O[Mo](O6)(O2)([O]43)(O[Mo]%23(=O)(O%12)(O%18)O%25)=O)(O%11)O%26)O5)=O)(=O)(O9)O7)(O%13)(O%30)([O]%14%22)=O)(=O)O[Mo]%20(O%27)(O%19)(=O)O%24)(O%28)=O)=O)=O)(=O)O1)=O)=O.n1ccn(c1)[Cu]n1ccnc1.[n-]1ccnc1.[n-]1cncc1.[Na+].O.O.c1c[n-]cn1.c1c[n-]cn1.c1cncn1[Cu]n1cncc1.n1ccn(c1)[Cu]n1ccnc1.[n-]1ccnc1.[n-]1cncc1.O.[Na+].O
• Title of publication: Long rigid ligand induced basket-type phosphomolybdate photo-/electro-catalytic materials
• Authors of publication: Meng, Fan-xue; Lv, Jing-hua; Yu, Kai; Zhang, Mao-lin; Wang, Kun-peng; Zhou, Bai-bin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 19528
• a: 15.0907 ± 0.0009 Å
• b: 15.2326 ± 0.0009 Å
• c: 18.8918 ± 0.0011 Å
• α: 80.9942 ± 0.0009°
• β: 83.7204 ± 0.001°
• γ: 75.2446 ± 0.0009°
• Cell volume: 4136.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No