Information card for entry 7226136

Structure parameters

• Formula: C36 H28 N12 O62 P2 W18
• Calculated formula: C36 H28 N12 O62 P2 W18
• SMILES: c1c(n2ccnc2)ccc(c1)n1ccnc1.n1(ccnc1)c1ccc(n2ccnc2)cc1.[O]12=P34[O]5[W]678(O[W]9%10%11([O]%123[W]3%13(=O)(O[W]%145(O[W]5%15(O[W]%16%17%18(O[W]%19%20%21([O]%22%23=P%24%25[O]%26[W](O%19)(O[W]%19%26(O[W]%26%22(O[W]%22%27(O[W]2(O9)(O[W]291(O[W]%12(O[W](=O)(O2)(O5)([O]4%15)O[W]1(O[W](O%22)(O9)(=O)([O]%24%27)O[W]%23(=O)(O1)(O%21)O%26)(O%17)(=O)[O]%18%25)(O%10)(O%13)=O)=O)(O6)=O)(O%19)=O)(O%20)=O)(O7)=O)(O%16)(O%14)=O)=O)=O)(O3)=O)(O8)=O)O%11)=O)=O.c1(ccc(n2ccnc2)cc1)n1cncc1
• Title of publication: A rigid organic ligand-induced POMCP with a helical self-penetrating structure as a redox and acid catalyst
• Authors of publication: Sha, Jing-Quan; Zhu, Pei-Pei; Yang, Xi-Ya; Sheng, Ning; Li, Ji-Shen; Sun, Long-Jiang; Yan, Hong
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 37
• Pages of publication: 7049
• a: 27.2878 ± 0.0014 Å
• b: 14.5549 ± 0.0005 Å
• c: 24.4249 ± 0.0012 Å
• α: 90°
• β: 115.836 ± 0.006°
• γ: 90°
• Cell volume: 8731.2 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No