Information card for entry 4331525

Structure parameters

• Common name: none
• Formula: C192 H96 Mo24 O96
• Calculated formula: C192 H96 Mo24 O96
• SMILES: C12c3cccc(c3)C3=[O][Mo]456[Mo]78([O]=C(c9cccc(C%10=[O][Mo]%11%12%13[O]=C%14O[Mo]%15%13([O]=C(O%11)c%11cccc(c%11)C%11=[O][Mo]%13%16%17[Mo]%18([O]=C(c%19cc(C(=[O]6)O8)ccc%19)O%13)([O]=C(c6cccc(c6)C6=[O][Mo]8%13%19[Mo]%20%21([O]=C(c%22cc(C%23=[O][Mo]%24%25%26[Mo]%27([O]=C(c%28cccc(C%29=[O][Mo]%30%31%32[O]=C%33O[Mo]%32([O]=C(O%30)c%30cccc(c%30)C(=[O]%19)O%21)([O]=C(O%31)c%19cccc(C%21=[O][Mo]%30%31%32[O]=C%34c%35cc(C%36=[O][Mo]%37%38%39[O]=C(c%40cccc(c%40)C(O%12)=[O]%15)O[Mo]%39(O%36)([O]=C(c%12cccc(c%12)C%12=[O][Mo]%15%36%39[O]=C%40c%41cc(C%42=[O][Mo]%43%44%45[O]=C%46O[Mo]%45([O]=C(c%45cccc%14c%45)O%43)(O%42)[O]=C(c%14cccc(c%14)C%14=[O][Mo]%42%43([Mo](O1)(O%14)([O]=C(c1cccc(c1)C(=[O]%26)O%27)O%42)[O]=C(c1cccc(C%14=[O][Mo]%26%27%42[O]=C(c%45cc%46ccc%45)O[Mo]%42([O]=C(c%42cccc%33c%42)O%26)([O]=C(c%26cc(C(=[O][Mo]%15(O%12)(O%40)[O]=C(c%12cccc(C(O%30)=[O][Mo]%32(O%21)(O%34)[O]=C(c%15cc(C(O%13)=[O]%20)ccc%15)O%31)c%12)O%36)O%39)ccc%26)O%27)O%14)c1)O%43)[O]=2)O%44)ccc%41)O%37)[O]=C(c1cc(C(=[O]%17)O%18)ccc1)O%38)ccc%35)c%19)O%29)c%28)O%24)([O]=C(c1cc(C(O5)=[O]7)ccc1)O%25)O%23)ccc%22)O8)O6)O%16)O%11)O%10)c9)O4)O3
• Title of publication: Synthesis and Structure of Cuboctahedral and Anticuboctahedral Cages Containing 12 Quadruply Bonded Dimolybdenum Units
• Authors of publication: Ke, Yanxiong; Collins, David J.; Zhou, Hong-Cai
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 4154 - 4156
• a: 46.622 ± 0.003 Å
• b: 46.622 ± 0.003 Å
• c: 43.695 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 94976 ± 14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 121
• Hermann-Mauguin space group symbol: I -4 2 m
• Hall space group symbol: I -4 2
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No