Information card for entry 1573437

Structure parameters

• Formula: C126 H170 Mo12 N26 O74
• Calculated formula: C126 H170 Mo12 N26 O74
• SMILES: C1(=O)c2cc(C(=O)O[Mo]3456(=O)O[Mo]784(=O)(O3)OC(=O)c3cc(C(=O)O[Mo]49%10%11(=O)O[Mo]%12%139(=O)(O4)OC(=O)c4cc(C(=O)O[Mo]9%14%15%16(=O)O[Mo]%17%14(=O)(O9)(O1)[O]=C(c1cc(C9=[O][Mo]%14%18%19(O9)(OC(=O)c9cc(C(=O)O[Mo]%20%21%22([O]=C(c%23cc(C(=[O]%15)O%16)cc(c%23)N)O%20)(=O)O[Mo]%15%22([O]=C(c%16cc(C(=[O]%12)O%13)cc(c%16)N)O%15)(OC(=O)c%12cc(C(=O)O[Mo]%13%15%16(=O)(O[Mo]%20%15(=O)(O%13)(OC(=O)c%13cc(C(=O)O[Mo]%15%19(=O)(O%14)(O%18)[O]=C(c%14cc(C(=[O]5)O6)cc(c%14)N)O%15)cc(c%13)N)[O]=C(c5cc(C(=[O]7)O8)cc(c5)N)O%20)[O]=C(c5cc(C(=[O]%10)O%11)cc(c5)N)O%16)cc(c%12)N)(=O)O%21)cc(c9)N)=O)cc(c1)N)O%17)cc(c4)N)cc(c3)N)cc(c2)N.C(=O)N(C)C.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.C(=O)N(C)C.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C.C[NH2+]C
• Title of publication: Solvatomorphic diversity dictates the stability and solubility of metal-organic polyhedra.
• Authors of publication: Yadav, Ankit K.; Gładysiak, Andrzej; Wolpert, Emma H.; Ganose, Alex M.; Samel-Garloff, Bronson; Koley, Dipankar; Jelfs, Kim E.; Stylianou, Kyriakos C.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 2589 - 2599
• a: 23.4316 ± 0.0003 Å
• b: 20.2535 ± 0.0003 Å
• c: 24.6419 ± 0.0003 Å
• α: 90°
• β: 104.086 ± 0.001°
• γ: 90°
• Cell volume: 11342.7 ± 0.3 ų
• Cell temperature: 157 ± 10 K
• Ambient diffraction temperature: 157 ± 10 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: 0.0978
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.2315
• Weighted residual factors for all reflections included in the refinement: 0.2405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No