Information card for entry 4100639

Structure parameters

• Common name: IRMOF53
• Formula: C180 H132 Fe12 N12 O76 S12
• Calculated formula: C180 H132 Fe12 N12 O76 S12
• SMILES: [Fe]123456([Fe]789%10([Fe]%111([O]27)(OS(=O)(=O)O8)(OS(=O)(=O)O3)(OC(=[O]9)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C1=[O][Fe]23789([Fe]%12%13%14%15([Fe]2([O]3%12)(OS(=O)(=O)O8)(OS(=O)(=O)O%13)(O1)(OC(=[O]%15)c1ccc(c2ccc(c3ccc(C8=[O][Fe]%12%13%15%16%17([Fe]%18%19%20([Fe]%12([O]%13%18)(OS(=O)(=O)O%16)(OS(=O)(=O)O%19)(O8)(OC(=[O]%20)c8ccc(c%12ccc(c%13ccc(C(=[O]6)O%10)cc%13)cc%12)cc8)[n]6ccccc6)(OS(=O)(=O)O%15)(OC(=[O]%17)c6ccc(cc6)c6ccc(cc6)c6ccc(cc6)C6=[O][Fe]8%10%12%13%15([Fe]%16%17%18([Fe]8([O]%10%16)(OS(=O)(=O)O%12)(OS(=O)(=O)O%17)(O6)(OC(=[O]%18)c6ccc(c8ccc(c%10ccc(C(=[O]%11)O5)cc%10)cc8)cc6)[n]5ccccc5)(OS(=O)(=O)O%13)(OC(=[O]%15)c5ccc(cc5)c5ccc(cc5)c5ccc(cc5)C(=[O]%14)O9)[n]5ccccc5)[n]5ccccc5)[n]5ccccc5)[n]5ccccc5)cc3)cc2)cc1)[n]1ccccc1)(OS(=O)(=O)O7)[n]1ccccc1)[n]1ccccc1)[n]1ccccc1)(OS(=O)(=O)O4)[n]1ccccc1)[n]1ccccc1
• 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: 31.642 ± 0.003 Å
• b: 31.762 ± 0.003 Å
• c: 31.83 ± 0.003 Å
• α: 75.847 ± 0.002°
• β: 75.264 ± 0.002°
• γ: 60.155 ± 0.002°
• Cell volume: 26568 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No