Information card for entry 4100631

Structure parameters

• Common name: IRMOP-50
• Formula: C108 H84 Fe12 N12 O76 S12
• Calculated formula: C108 H84 Fe12 N12 O76 S12
• SMILES: c12C3=[O][Fe]456([n]7ccccc7)[O]%29[Fe]78([n]9ccccc9)([O]=C(c9ccc(C%10=[O][Fe]%11%12%13([O]%30[Fe]%14%15([n]%16ccccc%16)([O]=C(c%16ccc(C%17=[O][Fe]%18%19%32([n]%20ccccc%20)OS(=O)(=O)O[Fe]%20%21([O]%32[Fe]([n]%22ccccc%22)([O]=C(c%22ccc(C%23=[O][Fe]%24%25%26([O]%31[Fe]%27([n]%28ccccc%28)([O]=C(c(cc2)cc1)O[Fe]%31([n]1ccccc1)(OS(=O)(=O)O%27)(O%23)OS(=O)(=O)O%25)([O]=C(c1ccc(C(=[O]%14)O%11)cc1)O%24)OS(=O)(=O)O%26)[n]1ccccc1)cc%22)O%18)([O]=C(c1ccc(C(=[O][Fe]%29([n]2ccccc2)(O3)(OS(=O)(=O)O4)OS(=O)(=O)O8)O7)cc1)O%20)(OS(=O)(=O)O%19)OS(=O)(=O)O%21)([n]1ccccc1)O%17)cc%16)O[Fe]%30([n]1ccccc1)(OS(=O)(=O)O%15)(O%10)OS(=O)(=O)O%12)OS(=O)(=O)O%13)[n]1ccccc1)cc9)O5)OS(=O)(=O)O6
• 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: 32.6504 ± 0.0013 Å
• b: 32.6504 ± 0.0013 Å
• c: 32.6504 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 34807 ± 2 ų
• Cell temperature: 258 ± 2 K
• Ambient diffraction temperature: 258 ± 2 K
• Number of distinct elements: 6
• Space group number: 216
• Hermann-Mauguin space group symbol: F -4 3 m
• Hall space group symbol: F -4 2 3
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No