Information card for entry 7710422

Structure parameters

• Formula: C12 H43 Mo12 N6 O52 P
• Calculated formula: C12 H23 Mo12 N6 O52 P
• SMILES: [Mo]1234(O[Mo]567([O]89[Mo]%10%11(O[Mo]%12%13%14(O[Mo]%15%16(O[Mo]%17%18%19(O[Mo]%20(=O)([O]%212[Mo]2(O[Mo]%22%23(O[Mo](O5)(O1)([O]%12%22=P9%21[O]%15%18[Mo](=O)(O%17)(O%23)(O2)O%16)(=O)O%14)(O%13)=O)(O%20)(=O)O4)(O[Mo]8(O6)(=O)(O%19)O%11)O3)=O)(O%10)=O)=O)(=O)O7)=O)=O.[NH3+]CC(=O)NCC(=O)[O-].O.[O-]C(=O)CNC(=O)C[NH3+].O.O.O=C(NCC(=O)[O-])C[NH3+]
• Title of publication: Factors influencing stoichiometry and stability of polyoxometalate - peptide complexes.
• Authors of publication: Greijer, Björn H; Nestor, Gustav; Eriksson, Jan E.; Seisenbaeva, Gulaim A.; Kessler, Vadim G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 24
• Pages of publication: 9511 - 9521
• a: 12.788 ± 0.002 Å
• b: 31.897 ± 0.005 Å
• c: 13.843 ± 0.002 Å
• α: 90°
• β: 112.173 ± 0.002°
• γ: 90°
• Cell volume: 5229 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No