Information card for entry 4103670

Structure parameters

• Formula: C312 H336 Mo24 N40 O124
• Calculated formula: C312 H336 Mo24 N40 O124
• SMILES: C12c3cccc(c3)C3=[O][Mo]456(OC7=[O][Mo]84(O3)([O]=C(c3cccc(C4=[O][Mo]9%10%11([O]=C%12c%13cccc(C%14=[O][Mo]%15%16([O]=1)([Mo]1(O2)([O]=C(c2cccc(C%17=[O][Mo]%18%19%20([O]=C%21c%22cccc(C%23=[O][Mo]%24%25%26([O]=C%27c%28cccc(C%29=[O][Mo]%30%31%32([Mo]%33%34([O]=C(c%35cccc(C%36=[O][Mo]%37%38%39([O]=C(O[Mo]%40%37(O%36)[O]=C(c%36cccc(C%37=[O][Mo]%41%42%43([O]=C%44c%45cccc(C%46=[O][Mo]%47%48%49([Mo]%50([O]=C(c%51cccc(C(O%19)=[O][Mo]%20(O%21)(O%17)[O]=C(O%18)c%17cccc(C%18=[O][Mo]%19%20%21([O]=C(c%52cccc(c%52)C(O%24)=[O][Mo]%26(O%27)(O%23)([O]=C(c%23cccc(c%23)C(O%10)=[O][Mo]%11(O%12)([O]=C(c%10cccc(c%10)C(=[O]%31)O%33)O9)O4)O%25)=O)O[Mo]4%20([O]=C(c9cccc(C%10=[O][Mo]%11%12%20([O]=C(c%23cccc(C(=[O]%32)O%34)c%23)O[Mo]%11(O%10)([O]=C(c%10cccc(C(=[O]%39)O%40)c%10)O%12)([O]=C(c%10cccc(c%10)C%10=[O][Mo]%11%12%23([O]=C(c%24cccc(c%24)C(=[O]%48)O%50)O[Mo]%23(O%10)([O]=C(c%10cccc(C(=[O]%42)O[Mo]%43(O%44)(O%37)([O]=C(c%23cccc(C(=[O]6)O8)c%23)O%41)=O)c%10)O%11)[O]=C(c6cccc(c6)C(=[O]%21)O4)O%12)[O]=C4N(CCCN4C)C)O%20)=O)[O]=C4N(CCCN4C)C)c9)O%19)(O%18)=O)[O]=C4N(CCCN4C)C)c%17)c%51)O%47)(O%46)([O]=C(c4cccc(c4)C(O%16)=[O]1)O%49)=O)[O]=C1N(CCCN1C)C)c%45)[O]=C1N(CCCN1C)C)c%36)O%38)c1cccc7c1)[O]=C1N(C)CCCN1C)c%35)O%30)(O%29)=O)[O]=C1N(CCCN1C)C)c%28)[O]=C1N(CCCN1C)C)c%22)[O]=C1N(CCCN1C)C)c2)O%15)(O%14)=O)[O]=C1N(CCCN1C)C)c%13)[O]=C1N(CCCN1C)C)c3)O5)=O)[O]=C1N(CCCN1C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C
• Title of publication: Ligand Bridging-Angle-Driven Assembly of Molecular Architectures Based on Quadruply Bonded Mo-Mo Dimers
• Authors of publication: Jian-Rong Li; Andrey A. Yakovenko; Weigang Lu; Daren J. Timmons; Wenjuan Zhuang; Daqiang Yuan; Hong-Cai Zhou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17599 - 17610
• a: 26.83 ± 0.03 Å
• b: 33.23 ± 0.03 Å
• c: 27.88 ± 0.03 Å
• α: 90°
• β: 91.117 ± 0.014°
• γ: 90°
• Cell volume: 24852 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.2008
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No