Information card for entry 7212510

Structure parameters

• Formula: C18 H73 Mo18 N9 O88 P2
• Calculated formula: C18 H30 Mo18 N9 O88 P2
• SMILES: [Mo]1234(O[Mo]567(O[Mo]89%10(O[Mo]%11%12(O[Mo]%13%14([O]%15%16[Mo]%17%18(O[Mo]%19%20(O[Mo]%21%22(O[Mo]%23%24%25(O[Mo]%26%27(O[Mo]%28(O[Mo]%29%30%31(O[Mo]%32%33(O[Mo]%34%35([O]%23([Mo](O%34)(O8)(O5)(O%24)=O)P(=O%10%22)([O]7[Mo](O[Mo](O[Mo]%15(O%29)(O%18)(O%14)=O)(O%30)([O]3=P%16([O]%28%31)[O]%12%20)(O4)=O)(O%32)(O%35)(O6)=O)[O]%27%33)(O%25)=O)(=O)O%26)=O)(O%19)(O%17)=O)(=O)O%21)=O)(O9)=O)(O%11)=O)(O%13)=O)(O1)=O)(=O)O2)=O)=O)=O.[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-].c1(C[C@@H]([NH3+])C(=O)[O-])[nH+]c[nH]c1.c1[nH+]c[nH]c1C[C@@H]([NH3+])C(=O)[O-].O.O.O.O.O.O.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: 20.443 ± 0.004 Å
• b: 11.573 ± 0.002 Å
• c: 21.276 ± 0.004 Å
• α: 90°
• β: 112.15 ± 0.03°
• γ: 90°
• Cell volume: 4662.1 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No