Information card for entry 7120972

Structure parameters

• Formula: C38 H21 Cr N8
• Calculated formula: C38 H21 Cr N8
• SMILES: [Cr]123(n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)c1ccccc1
• 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: 10.0731 ± 0.0002 Å
• b: 12.0863 ± 0.0002 Å
• c: 22.7664 ± 0.0003 Å
• α: 90°
• β: 96.395 ± 0.001°
• γ: 90°
• Cell volume: 2754.48 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No