Information card for entry 1552804

Structure parameters

• Formula: C76 H62 N16 O3 Si4
• Calculated formula: C76 H62 N16 O3 Si4
• SMILES: [Si](O[Si]123(O[Si]456(O[Si](CCCC)(C)C)[n]7c8N=c9n4c(=Nc4[n]5c(=Nc5n6c(N=c7c6c8cccc6)c6c5cccc6)c5c4cccc5)c4c9cccc4)[n]4c5N=c6n1c(=Nc1[n]3c(=Nc3n2c(N=c4c2c5cccc2)c2c3cccc2)c2c1cccc2)c1c6cccc1)(C)(C)CCCC
• 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: 12.5454 ± 0.0013 Å
• b: 24.231 ± 0.003 Å
• c: 22.154 ± 0.002 Å
• α: 90°
• β: 94.923 ± 0.003°
• γ: 90°
• Cell volume: 6709.7 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1901
• Residual factor for significantly intense reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.2869
• Weighted residual factors for all reflections included in the refinement: 0.3485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No