Information card for entry 4132714

Structure parameters

• Formula: C210 H178 Cr12 N26 O68
• Calculated formula: C210 H178 Cr12 N26 O68
• SMILES: C12c3cc4c(cc3)[nH]c3c4cc(cc3)C3=[O][Cr]456([Cr]78(O3)([O]=C(c3cc9c%10cc(C%11=[O][Cr]%12%13%14([O]=C%15c%16cc%17c(cc%16)[nH]c%16c%17cc(cc%16)C%16=[O][Cr]%17%18%19([Cr]%20%21([O]=C(c%22cc%23c%24cc(C%25=[O][Cr]%26%27(O1)([O]=C1O[Cr]%26([O]=2)(O%25)([O]=CN(C)C)[O]=C(c2cc%25c%26cc(C%28=[O][Cr]%29%30%31([O]=C(O[Cr]%29(O%28)([O]=C(c%28cc%29c([nH]c%32c%29cc(cc%32)C(=[O]5)O7)cc%28)O%30)([O]=C(c5cc7c%28cc(C(=[O]%19)O%21)ccc%28[nH]c7cc5)O%31)[OH2])c5cc7c%19cc(C(O%12)=[O][Cr]%13(O%15)(O%11)([O]=C(c%11cc%12c%13cc(C%15=[O][Cr]%21%28%29([O]=C(O[Cr]%21(O%15)([O]=C(c%15cc%21c([nH]c%30c%21cc(cc%30)C(O%18)=[O]%20)cc%15)O%28)([OH2])[O]=C(c%15cc%18c%20cc(C(O6)=[O]8)ccc%20[nH]c%18cc%15)O%29)c6cc8c%15cc1ccc%15[nH]c8cc6)[O]=CN(C)C)ccc%13[nH]c%12cc%11)O%14)[O]=CN(C)C)ccc%19[nH]c7cc5)[O]=CN(C)C)ccc%26[nH]c%25cc2)O%27)[OH2])ccc%24[nH]c%23cc%22)O%17)([O]=CN(C)C)O%16)[OH2])[OH2])ccc%10[nH]c9cc3)O4)[O]=CN(C)C)[OH2].C(=O)N(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.C(=O)N(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C
• 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: 21.4077 ± 0.0011 Å
• b: 21.9786 ± 0.0011 Å
• c: 22.0259 ± 0.0012 Å
• α: 115.221 ± 0.001°
• β: 116.928 ± 0.001°
• γ: 90.438 ± 0.001°
• Cell volume: 8096.3 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No