Information card for entry 4122977

Structure parameters

• Formula: C252 H156 Mo12 N36 O80
• Calculated formula: C252 H156 Mo12 N36 O80
• SMILES: n1c2C(=O)Nc3cc(C4=[O][Mo]567([Mo]89(O4)([OH2])[O]=C(O5)c4cc(NC(=O)c5nc(C(=O)Nc%10cc(C%11=[O][Mo]%12%13%14([Mo](O%11)([OH2])([O]=C(O%12)c%11cc(NC(=O)c1ccc2)ccc%11)([O]=C(O%13)c1cc(NC(=O)c2nc(C(=O)Nc%11cc(C(=[O]7)O9)ccc%11)ccc2)ccc1)OC(=[O]%14)c1cc(NC(=O)c2nc(C(=O)Nc7cc(C(O6)=[O]8)ccc7)ccc2)ccc1)[OH2])ccc%10)ccc5)ccc4)[OH2])ccc3.O1[Mo]234[Mo]567([O]=C(O2)c2cccc(NC(=O)c8nc(C(=O)Nc9cc(C%10=[O][Mo]%11%12%13([O]=C%14O[Mo]%12([O]=C(O%11)c%11cccc(NC(=O)c%12nc(C(=O)Nc%15cc(C%16=[O][Mo]%17%18%19([O]=C%20O[Mo]%18([O]=C(c%18cc(ccc%18)NC(=O)c%18nc(ccc%18)C(=O)Nc%18cccc%14c%18)O%17)(O%16)[O]=C(O%19)c%14cccc(NC(=O)c%16nc(C(=O)Nc%17cc(C%18=[O][Mo]%19%21%22([O]=C(O[Mo]%21([O]=C(c%21cc(ccc%21)NC(=O)c%21nc(ccc%21)C(=O)Nc%21cccc%20c%21)O%19)([O]=C(O%22)c%19cccc(NC(=O)c%20nc(C(=O)Nc%21cc(C(O7)=[O]4)ccc%21)ccc%20)c%19)O%18)c4cccc(NC(=O)c7nc(C(=O)Nc%18cc(C1=[O]5)ccc%18)ccc7)c4)[OH2])ccc%17)ccc%16)c%14)[OH2])ccc%15)ccc%12)c%11)(O%10)[O]=C(c1cc(ccc1)NC(=O)c1nc(ccc1)C(=O)Nc1cccc(c1)C(=[O]3)O6)O%13)[OH2])ccc9)ccc8)c2)[OH2]
• Title of publication: Preparation of Core-Shell Coordination Molecular Assemblies via the Enrichment of Structure-Directing "Codes" of Bridging Ligands and Metathesis of Metal Units.
• Authors of publication: Park, Jinhee; Chen, Ying-Pin; Perry, Zachary; Li, Jian-Rong; Zhou, Hong-Cai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141120112955009
• a: 31.22 ± 0.01 Å
• b: 31.22 ± 0.01 Å
• c: 24.656 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 24032 ± 13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.2542
• Residual factor for significantly intense reflections: 0.1353
• Weighted residual factors for significantly intense reflections: 0.2555
• Weighted residual factors for all reflections included in the refinement: 0.2847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No