Information card for entry 7212509

Structure parameters

• Formula: C18 H73 Mo18 N9 O88 P2
• Calculated formula: C18 H30 Mo18 N9 O88 P2
• SMILES: [Mo]1234([O]5[Mo]67(O[Mo]89%10(O[Mo]%11%12%13(O[Mo]%14%15(O[Mo]%16%17(O6)([O]6%18[Mo]%19%20(O[Mo]%21%22%23(O[Mo]%24(O%14)([O]%15=P5%18[O]%22[Mo](O[Mo]5%14%15(O[Mo]%18(=O)(O[Mo]%22%25(O[Mo]%26(O%11)(O8)([O]8%25[Mo]%11(O[Mo]%25(O%21)(=O)([O]5=P8([O]9%18)[O]%13[Mo](O%11)(O%25)(=O)(O%24)O%12)O%14)(=O)(O%22)O%26)=O)(=O)O%15)(O%10)O3)=O)(=O)(O%23)(O[Mo]6(O%19)(O%17)(O2)=O)O4)(O%20)=O)=O)(O%16)=O)=O)(=O)O7)=O)=O)(O1)=O)=O.O.[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-].[NH3+][C@@H](Cc1[nH+]c[nH]c1)C(=O)[O-].O.O.O.O.O.O.O.[nH]1c(c[nH+]c1)C[C@H]([NH3+])C(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Resolution of chiral polyoxoanion [P2Mo18O62]6− with histidine
• Authors of publication: Liu, Ding; Tan, Hua-Qiao; Chen, Wei-Lin; Li, Yang-Guang; Wang, En-Bo
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2044
• a: 20.424 ± 0.004 Å
• b: 11.568 ± 0.002 Å
• c: 21.291 ± 0.004 Å
• α: 90°
• β: 112.26 ± 0.03°
• γ: 90°
• Cell volume: 4655.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No