Information card for entry 4322024

Structure parameters

• Common name: Oxophthalocyaninato molibden(V) triiodide
• Formula: C32 H16 I3 Mo N8 O
• Calculated formula: C32 H16 I3 Mo N8 O
• SMILES: II.[I-].N1=c2c3ccccc3c3=Nc4c5c(c6=Nc7c8ccccc8c8n7[Mo](n23)(=O)([n]46)[n]2c1c1ccccc1c2=N8)cccc5
• Title of publication: Synthesis, Structure, and Characterization of Oxomolybdenum(V) Phthalocyaninato(2-) Triiodide
• Authors of publication: Jan Janczak; Ryszard Kubiak
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 2429 - 2433
• a: 14.441 ± 0.003 Å
• b: 15.194 ± 0.003 Å
• c: 14.085 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3090.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No