Information card for entry 4100635

Structure parameters

• Common name: IRMOF-51c
• Formula: C144 H108 Fe12 N12 O76 S12
• Calculated formula: C144 H108 Fe12 N12 O76 S12
• SMILES: C12c3ccc(c4ccc(C5=[O][Fe]678([n]9ccccc9)[O]9[Fe]%10%11([n]%12ccccc%12)([O]=C(c%12ccc(c%13ccc([C]%14=[O][Fe]%15%16%17([n]%18ccccc%18)[O]%18[Fe]%19([n]%20ccccc%20)([O]=C%20c%21ccc(c%22ccc(C%23=[O][Fe]%24%25%26([n]%27ccccc%27)[O]%27[Fe]%28([n]%29ccccc%29)([O]=C(c%29ccc(c%30ccc(C%31=[O][Fe]%32%33%34([O]%35[Fe]([n]%36ccccc%36)([O]=1)(OS(=O)(=O)O[Fe]%35([n]1ccccc1)([O]=C(c1ccc(c%35ccc(C(=[O][Fe]%18([n]%18ccccc%18)(OS(=O)(=O)O%17)(O%20)OS(=O)(=O)O%19)O%16)cc%35)cc1)O%33)(O2)OS(=O)(=O)O%34)(O%31)OS(=O)(=O)O%32)[n]1ccccc1)cc%30)cc%29)O%25)(OS(=O)(=O)O%26)[O]=C(c1ccc(cc1)c1ccc(C(=[O][Fe]9([n]2ccccc2)(O5)(OS(=O)(=O)O%11)OS(=O)(=O)O6)O%10)cc1)O[Fe]%27([n]1ccccc1)(O%23)(OS(=O)(=O)O%28)OS(=O)(=O)O%24)cc%22)cc%21)(O%14)OS(=O)(=O)O%15)cc%13)cc%12)O7)OS(=O)(=O)O8)cc4)cc3
• 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: 38.508 ± 0.009 Å
• b: 38.508 ± 0.009 Å
• c: 38.508 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 57101.8 ± 23.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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