Information card for entry 4128581

Structure parameters

• Formula: C324 H360 Mo24 N12 O102
• Calculated formula: C324 H360 Mo24 N12 O102
• SMILES: [Mo]1234[Mo]567[O]=C(c8cc(cc(c8)C(C)(C)C)C8=[O][Mo]9%10%11[Mo]%12%13([O]=C(c%14cc(cc(c%14)C(C)(C)C)C%14=[O][Mo]%15%16%17[Mo]%18%19([O]=C(c%20cc(cc(c%20)C(C)(C)C)C%20=[O][Mo]%21%22%23[Mo]%24([O]=C(c%25cc(C(=[O]%10)O%12)cc(c%25)C(C)(C)C)O%21)(O%20)([O]=C%10N(C)CCCN%10C)[O]=C(c%10cc(C%12=[O][Mo]%20%21%25[Mo]%26%27([O]=C(c%28cc(cc(c%28)C(C)(C)C)C%28=[O][Mo]%29%30%31[Mo]%32%33([O]=C(c%34cc(cc(c%34)C(C)(C)C)C%34=[O][Mo]%35%36%37[Mo]%38([O]=C(c%39cc(cc(c%39)C(C)(C)C)C%39=[O][Mo]%40%41%42[O]=C(c%43cc(C(=[O]4)O7)cc(c%43)C(C)(C)C)O[Mo]%41([O]=C(c4cc(C7=[O][Mo]%41%43%44[Mo]([O]=C(c%45cc(C(O3)=[O]6)cc(c%45)C(C)(C)C)O%41)([O]=C(c3cc(cc(c3)C(C)(C)C)C(=[O]%17)O%19)O%43)(O7)OC(c3cc(C6=[O][Mo]7%17%19[O]=C(c%41cc(C(O%16)=[O]%18)cc(c%41)C(C)(C)C)O[Mo]7(O6)([O]=C(c6cc(C(=[O]%21)O%26)cc(c6)C(C)(C)C)O%17)[O]=C(c6cc(C(=[O]%31)O%33)cc(c6)C(C)(C)C)O%19)cc(c3)C(C)(C)C)=[O]%44)cc(c4)C(C)(C)C)O%40)([O]=C(c3cc(C(O%30)=[O]%32)cc(c3)C(C)(C)C)O%42)(O%39)[O]=C3N(CCCN3C)C)O%35)(O%34)([O]=C3N(CCCN3C)C)[O]=C(c3cc(cc(c3)C(C)(C)C)C3=[O][Mo]467[Mo]([O]=C(c%16cc(cc(c%16)C(C)(C)C)C%16=[O][Mo]%17%18%19[Mo](O%16)([O]=C(c%16cc(C(O%25)=[O]%27)cc(c%16)C(C)(C)C)O%17)(OC(c%16cc(cc(c%16)C(C)(C)C)C(=[O]%37)O%38)=[O]%18)[O]=C(c%16cc(cc(c%16)C(C)(C)C)C(=[O]%23)O%24)O%19)O4)(OC(c4cc(C(=[O]2)O5)cc(c4)C(C)(C)C)=[O]6)([O]=C(c2cc(C(O%11)=[O]%13)cc(c2)C(C)(C)C)O7)O3)O%36)O%29)(O%28)[O]=C2N(CCCN2C)C)O%20)O%12)cc(c%10)C(C)(C)C)O%22)O%15)(O%14)[O]=C2N(CCCN2C)C)O9)(O8)[O]=C2N(CCCN2C)C)O1
• Title of publication: Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
• Authors of publication: Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; York, Arthur H. P.; Sturluson, Arni; Rowland, Casey A.; Yap, Glenn P. A.; Brown, Craig M.; Simon, Cory M.; Bloch, Eric D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 30
• Pages of publication: 12128 - 12138
• a: 29.526 ± 0.0009 Å
• b: 29.7496 ± 0.001 Å
• c: 42.4158 ± 0.0014 Å
• α: 90°
• β: 90.473 ± 0.002°
• γ: 90°
• Cell volume: 37256 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2218
• Weighted residual factors for all reflections included in the refinement: 0.2394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No