Information card for entry 7120977

Structure parameters

• Formula: C36 H27 Cr N8 Si
• Calculated formula: C36 H27 Cr N8 Si
• SMILES: [Cr]123([n]4c5N=c6n3c(=Nc3[n]2c(=Nc2n1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)C[Si](C)(C)C
• Title of publication: Phthalocyanine as a redox-active platform for organometallic chemistry.
• Authors of publication: Zhou, Wen; Leznoff, Daniel B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 1829 - 1832
• a: 11.3864 ± 0.0002 Å
• b: 25.8865 ± 0.0005 Å
• c: 41.3004 ± 0.0009 Å
• α: 90°
• β: 91.612 ± 0.001°
• γ: 90°
• Cell volume: 12168.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No