Information card for entry 2209184

Structure parameters

• Common name: Mo(V)(O)(OEPc) 0.5(Mo6O19)
• Chemical name: Bis[(2,3,6,7,12,13,16,17-octaethylporphycenato)oxomolybdenum(V)] hexamolybdate
• Formula: C72 H88 Mo8 N8 O21
• Calculated formula: C72 H88 Mo8 N8 O21
• SMILES: c12c(CC)c(CC)c3c4c(CC)c(CC)c5n4[Mo]4([n]13)(n1c(C=C5)c(c(c1c1[n]4c(c(c1CC)CC)=CC=2)CC)CC)(=O)[O]=[Mo]1234O[Mo]567(=O)[O]89%103[Mo]3%11(O7)(O[Mo]8(O4)(O[Mo]9(O2)(O3)(O5)=O)(O[Mo]%10(O1)(O%11)(O6)=O)=O)=[O][Mo]123(=O)n4c5c(CC)c(CC)c4c4c(CC)c(CC)c([n]14)=CC=c1[n]2c(c(c1CC)CC)c1n3c(c(c1CC)CC)C=C5
• Title of publication: Bis[(2,3,6,7,12,13,16,17-octaethylporphycenato)oxomolybdenum(V)] hexamolybdate(VI)
• Authors of publication: Maeda, Daisuke; Aritome, Isao; Shimakoshi, Hisashi; Hisaeda, Yoshio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m1272 - m1274
• a: 11.5979 ± 0.0011 Å
• b: 13.4762 ± 0.0013 Å
• c: 14.5563 ± 0.0015 Å
• α: 62.426 ± 0.002°
• β: 77.652 ± 0.002°
• γ: 79.594 ± 0.002°
• Cell volume: 1961.2 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes