Information card for entry 7117831

Structure parameters

• Common name: Vanadium MOP
• Chemical name: Vanadium benzenebipyrazolate
• Formula: C84 H60 N24 O40 V12
• Calculated formula: C84 H60 N24 O40 V12
• SMILES: c1c2c3ccc(c4cn5[V]678([O]9[V]%10%11(n%12cc(c%13ccc(c%14cn%15[n]([V]%16%17%18(n%19cc%20c%21ccc(c%22cn%23[V]%24%25%26([O]%27[V]%28(n%29cc(c%30ccc(c%31cn%32[V]%33%34%35([O]%36[V]%37(n1[n]([V]%36(n1cc(c%36ccc(c%38cn%39[V]%40([O]%16[V]%15([n]%39c%38)(O)([O]=CO%40)OC=[O]%17)(O)([O]=CO%18)[n]%19c%20)cc%36)c[n]%341)(O)([O]=CO%37)OC=[O]%33)c2)(O)([O]=CO%35)[n]%32c%31)=O)cc%30)c[n]%25%29)(O)([O]=CO[V]%27(n1cc(c[n]%281)c1ccc(c2cn([n]%11c2)[V]9([n]5c4)(O)([O]=CO8)OC=[O]%10)cc1)([n]%23c%22)(O)[O]=CO%26)OC=[O]%24)=O)cc%21)=O)c%14)cc%13)c[n]7%12)(O)OC=[O]6)=O)cc3
• Title of publication: A vanadium(IV) pyrazolate metal-organic polyhedron with permanent porosity and adsorption selectivity
• Authors of publication: A. W. Augustyniak; M. Fandzloch; M. Domingo; I. Lakomsk; J. A. R. Navarro
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14724
• a: 20.084 ± 0.005 Å
• b: 20.084 ± 0.005 Å
• c: 20.084 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 8101 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No