Information card for entry 4132718

Structure parameters

• Formula: C168 H84 Mo12 N12 O68
• Calculated formula: C168 H84 Mo12 N12 O68
• SMILES: C12c3cc4c(cc3)[nH]c3c4cc(cc3)C3=[O][Mo]456([Mo]78(O3)[O]=C(c3cc9c([nH]c%10c9cc(cc%10)C9=[O][Mo]%10%11%12([O]=C%13O[Mo]%14%10(O9)[O]=C(c9cc%10c%15cc(C%16=[O][Mo]%17%18%19[O]=C(c%20cc%21c%22cc(C(=[O]6)O8)ccc%22[nH]c%21cc%20)O[Mo]6%19([O]=C(c8cc%19c(cc8)[nH]c8c%19cc(cc8)C8=[O][Mo]%19%20%21[Mo]%22(O8)([O]=C(c8cc%23c([nH]c%24c%23cc(cc%24)C%23=[O][Mo]%24%25%26[Mo]([O]=C(c%27cc%28c%29cc(C%30=[O][Mo]%31%32(O1)([O]=C(O[Mo]%31([O]=2)(O%30)([OH2])[O]=C(c1cc2c%30cc(C(=[O]%21)O%22)ccc%30[nH]c2cc1)O%32)c1cc2c([nH]c%21c2cc%13cc%21)cc1)[OH2])ccc%29[nH]c%28cc%27)O%24)([O]=C(c1cc2c%13cc(C(O5)=[O]7)ccc%13[nH]c2cc1)O%25)([OH2])(OC(=[O]%26)c1cc2c5cc(C(O%18)=[O]6)ccc5[nH]c2cc1)O%23)cc8)O%19)[O]=C(c1cc2c([nH]c5c2cc(cc5)C(O%12)=[O]%14)cc1)O%20)O%17)O%16)ccc%15[nH]c%10cc9)O%11)[OH2])cc3)O4)[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Methane Storage in Paddlewheel-Based Porous Coordination Cages.
• Authors of publication: Rowland, Casey A.; Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; Yap, Glenn P. A.; Brown, Craig M.; Bloch, Eric D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 36
• Pages of publication: 11153 - 11157
• a: 24.1875 ± 0.0005 Å
• b: 28.6009 ± 0.0007 Å
• c: 24.5462 ± 0.0005 Å
• α: 90°
• β: 97.121 ± 0.001°
• γ: 90°
• Cell volume: 16849.7 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1334
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2286
• Weighted residual factors for all reflections included in the refinement: 0.2929
• 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