Information card for entry 4514180

Structure parameters

• Common name: Cr-3 cub
• Formula: C456 H576 Cr24 O120 Si24
• Calculated formula: C456 H576 Cr24 O120 Si24
• SMILES: C12c3cc(C4=[O][Cr]567([Cr]89(O4)([OH2])[O]=C(O5)c4cc(C5=[O][Cr]%10%11%12([O]=C%13c%14cc(C%15=[O][Cr]%16%17(O1)([O]=C1O[Cr]%16([O]=2)(O%15)([OH2])[O]=C(O%17)c2cc(C%15=[O][Cr]%16%17%18([O]=C%19c%20cc(C%21=[O][Cr]%22%23%24([O]=C(O[Cr]%25%22(O%21)([OH2])[O]=C(c%21cc(C%22=[O][Cr]%26%27%28([O]=C%29c%30cc(C%31=[O][Cr]%32%33%34([O]=C%35c%36cc(C%37=[O][Cr]%38%39%40([O]=C%41c%42cc(C%43=[O][Cr]%44%45%46([O]=C%47O[Cr]%48%45(O%43)([O]=C(O%44)c%43cc(C(O%12)=[O][Cr]%11(O%13)([O]=C(c%11cc(C%12=[O][Cr]%13%44%45([O]=C(O[Cr]%49%44(O%12)([O]=C(O%13)c%12cc(C(O%32)=[O][Cr]%33(O%35)(O%31)([OH2])[O]=C(O%34)c%13cc(C%31=[O][Cr]%32%33%34([O]=C(c%35cc(C(O%45)=[O]%49)cc(c%35)C#C[Si](C(C)C)(C(C)C)C(C)C)O[Cr]%34([O]=C(O%32)c%32cc(C(=[O]7)O9)cc(c%32)C#C[Si](C(C)C)(C(C)C)C(C)C)([O]=C(O%33)c7cc(C9=[O][Cr]%32%33%34([O]=C(c%35cc(C(O6)=[O]8)cc(c%35)C#C[Si](C(C)C)(C(C)C)C(C)C)O[Cr]%34([O]=C(O%32)c6cc(C(O%24)=[O]%25)cc(c6)C#C[Si](C(C)C)(C(C)C)C(C)C)([O]=C(O%33)c6cc(C(O%28)=[O][Cr]%27(O%29)(O%22)([O]=C(O%26)c8cc(C(O%40)=[O][Cr]%39(O%41)(O%37)([O]=C(O%38)c%22cc(C(O%16)=[O][Cr]%18(O%19)([O]=C(O%17)c%16cc(C(O%46)=[O]%48)cc(c%16)C#C[Si](C(C)C)(C(C)C)C(C)C)(O%15)[OH2])cc(c%22)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(c8)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(c6)C#C[Si](C(C)C)(C(C)C)C(C)C)(O9)[OH2])[OH2])cc(c7)C#C[Si](C(C)C)(C(C)C)C(C)C)(O%31)[OH2])[OH2])cc(c%13)C#C[Si](C(C)C)(C(C)C)C(C)C)cc(c%12)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])c6cc%47cc(c6)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(c%11)C#C[Si](C(C)C)(C(C)C)C(C)C)O%10)(O5)[OH2])cc(c%43)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])[OH2])cc(c%42)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(c%36)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(c%30)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(c%21)C#C[Si](C(C)C)(C(C)C)C(C)C)O%23)c5cc1cc(c5)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(c%20)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(c2)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(c%14)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(c4)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(c3)C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Chromium(II) Metal-Organic Polyhedra as Highly Porous Materials.
• Authors of publication: Park, Jinhee; Perry, Zachary; Chen, Ying-Pin; Bae, Jaeyeon; Zhou, Hong-Cai
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2017
• Journal volume: 9
• Journal issue: 33
• Pages of publication: 28064 - 28068
• a: 34.23 Å
• b: 34.23 Å
• c: 48.409 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 56720 ± 7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.2126
• Residual factor for significantly intense reflections: 0.1331
• Weighted residual factors for significantly intense reflections: 0.3081
• Weighted residual factors for all reflections included in the refinement: 0.3228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: Synchrotronat15-IDSecofArgonneNationalLab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No