Information card for entry 1552805

Structure parameters

• Formula: C104 H118 N16 O3 Si4
• Calculated formula: C104 H118 N16 O3 Si4
• SMILES: c12[n]3c(c4ccccc24)=Nc2n4c(N=c5[n]6c(N=c7n(c(=N1)c1c7cccc1)[Si]346(O[Si](C)(CCCCCCCCCCCCCCCCCC)C)O[Si]134([n]6c7c8ccccc8c6=Nc6c8c(c(n16)N=c1c6ccccc6c([n]31)N=c1c3ccccc3c(n41)=N7)cccc8)O[Si](C)(C)CCCCCCCCCCCCCCCCCC)c1c5cccc1)c1c2cccc1
• 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: 13.7746 ± 0.0012 Å
• b: 16.2985 ± 0.0015 Å
• c: 21.2476 ± 0.0018 Å
• α: 75.374 ± 0.003°
• β: 84.152 ± 0.003°
• γ: 87.724 ± 0.003°
• Cell volume: 4591.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1543
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.2764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No