Information card for entry 4100636

Structure parameters

• Common name: IRMOP-52
• Formula: C226 H132 Fe12 N26 O94 S12
• Calculated formula: C226 H132 Fe12 N26 O94 S12
• SMILES: [n]1(ccccc1)[Fe]1234OS(=O)(=O)O[Fe]567([n]8ccccc8)[O]2[Fe]2(OS(=O)(=O)O1)([n]1ccccc1)(OS(=O)(=O)O7)[O]=C(O3)c1cc3CCc7cc(cc8CCc(c1)c3c78)C1=[O][Fe]378([n]9ccccc9)OS(=O)(=O)O[Fe]9%10%11([n]%12ccccc%12)OS(=O)(=O)O[Fe]([n]%12ccccc%12)(OS(=O)(=O)O3)(O1)([O]79)[O]=C(c1cc3c7c9c(cc(C%12=[O][Fe]%13%14%15([n]%16ccccc%16)OS(=O)(=O)O[Fe]%16%17([n]%18ccccc%18)(OS(=O)(=O)O[Fe]([n]%18ccccc%18)(OS(=O)(=O)O%13)([O]=C(c%13cc%18CCc%19cc(cc%20CCc(c%13)c%18c%19%20)C%13=[O][Fe]%18%19%20([n]%21ccccc%21)OS(=O)(=O)O[Fe]%21%22([n]%23ccccc%23)(OS(=O)(=O)O[Fe]([n]%23ccccc%23)(OS(=O)(=O)O%18)([O]%19%21)(O%13)[O]=C(c%13cc%18c%19c%21c(cc(C(=[O]4)O5)cc%21CC%18)CCc%19c%13)O%22)[O]=C(c4cc5c%13c(c4)CCc4cc(C(O%11)=[O]8)cc(CC5)c%134)O%20)O%14)([O]%15%16)OC(c4cc5c8c%11c(cc([C](O6)O2)cc%11CC5)CCc8c4)=[O]%17)O%12)cc9CC3)CCc7c1)O%10.n1ccccc1.n1ccccc1.n1ccccc1.C[NH2+]C.C[NH2+]C.n1ccccc1.n1ccccc1.O.O.O.O.O.O.O.O.O.n1ccccc1.n1ccccc1.n1ccccc1.C[NH2+]C.C[NH2+]C.n1ccccc1.n1ccccc1.O.O.O.O.O.O.O.O.O
• Title of publication: Design, Synthesis, Structure, and Gas (N2, Ar, CO2, CH4 and H2) Sorption Properties of Porous Metal-Organic Tetrahedral and Heterocuboidal Polyhedra
• Authors of publication: Andrea C. Sudik; Andrew R. Millward; Nathan W. Ockwig; Adrien P. Cote; Jaheon Kim; Omar M. Yaghi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 43.73 ± 0.004 Å
• b: 22.671 ± 0.002 Å
• c: 41.328 ± 0.004 Å
• α: 90°
• β: 120.182 ± 0.002°
• γ: 90°
• Cell volume: 35418 ± 6 ų
• Cell temperature: 258 ± 2 K
• Ambient diffraction temperature: 258 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No