Information card for entry 7705595

Structure parameters

• Formula: C54 H49 Mo12 N6 O42 P
• Calculated formula: C54 H49 Mo12 N6 O42 P
• SMILES: [Mo]1234(=O)O[Mo]567(=O)O[Mo]89(=O)([O]15=P15[O]%10%11[Mo]%12%13(O[Mo]%14%15(O8)(=O)O[Mo]8%16%17(O[Mo](O[Mo]%18%19(O[Mo]%20%21(O[Mo]%10(O%12)(=O)(O7)O[Mo]%11(O8)(=O)(O[Mo](=O)(O%16)([O]1%18%20)(O%19)O%21)O%13)(=O)O6)(=O)O2)(=O)(O3)([O]5%14%17)O%15)=O)(=O)O9)O4.O=CN(C)C.[OH+]=CN(C)C.[nH+]1c(c2ccccc2)ccc2ccc3c(nc(cc3)c3ccccc3)c12.[nH+]1c(c2ccccc2)ccc2ccc3c(nc(cc3)c3ccccc3)c12
• Title of publication: Protonation-induced self-assembly of bis-phenanthroline macrocycles into nanofibers arrayed with tetrachloroaurate, hexachloroplatinate or phosphomolybdate ions.
• Authors of publication: Tashiro, Shohei; Shimizu, Shun; Kuritani, Masumi; Shionoya, Mitsuhiko
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 40
• Pages of publication: 13948 - 13953
• a: 12.2456 ± 0.00012 Å
• b: 12.336 ± 0.00015 Å
• c: 13.6994 ± 0.00018 Å
• α: 115.98 ± 0.0012°
• β: 95.1937 ± 0.0009°
• γ: 102.833 ± 0.0009°
• Cell volume: 1771.73 ± 0.04 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No