Information card for entry 1552806

Structure parameters

• Formula: C80 H70 N16 O3 Si4
• Calculated formula: C80 H70 N16 O3 Si4
• SMILES: c12[n]3c(=Nc4n5c(N=c6[n]7c(N=c8n(c(=N2)c2c8cccc2)[Si]357(O[Si]235(n7c8=Nc9[n]5c(=Nc5n3c(N=c3[n]2c(N=c7c2c8cccc2)c2c3cccc2)c2ccccc52)c2c9cccc2)O[Si](C)(C)C(C)(C)C(C)C)O[Si](C)(C)C(C)(C)C(C)C)c2c6cccc2)c2c4cccc2)c2c1cccc2
• Title of publication: Structural Data Showing the Existence of LDI Bonds between the Rings of Dimeric Cofacial Siloxysilicon Phthalocyanines.
• Authors of publication: Sturtz, Benjamin W.; Moore, Curtis E.; Jenkins, Tyler S.; Miller, Jennifer L.; Momberger, Carlisle D.; Rheingold, Arnold L.; Kenney, Malcolm E.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 2
• Pages of publication: 471 - 481
• a: 26.352 ± 0.005 Å
• b: 13.764 ± 0.003 Å
• c: 24.745 ± 0.005 Å
• α: 90 ± 0.03°
• β: 130.07 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 6868 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1684
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.2401
• Weighted residual factors for all reflections included in the refinement: 0.2945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No