Information card for entry 1552807

Structure parameters

• Formula: C104 H70 Cl4 N16 O3 Si4
• Calculated formula: C104 H70 Cl4 N16 O3 Si4
• SMILES: c12[n]3c(=Nc4n5c(N=c6[n]7c(N=c8n(c(=N2)c2c8cccc2)[Si]357(O[Si](c2ccccc2)(c2ccccc2)c2ccccc2)O[Si]235(n7c8=Nc9[n]5c(=Nc5n3c(N=c3[n]2c(N=c7c2c8cccc2)c2ccccc32)c2ccccc52)c2ccccc92)O[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c2c6cccc2)c2c4cccc2)c2c1cccc2.ClCCCl.C(CCl)Cl
• 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: 18.5232 ± 0.0011 Å
• b: 18.343 ± 0.001 Å
• c: 25.6005 ± 0.0013 Å
• α: 90°
• β: 99.368 ± 0.004°
• γ: 90°
• Cell volume: 8582.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No