Information card for entry 1552813

Structure parameters

• Formula: C88 H86 N16 O3 Si4
• Calculated formula: C88 H86 N16 O3 Si4
• SMILES: [Si]123(O[Si]456(O[Si](CC(C)C)(CC(C)C)CC(C)C)[n]7c8N=c9n6c(=Nc6[n]5c(=Nc5n4c(N=c7c4c8cccc4)c4c5cccc4)c4c6cccc4)c4c9cccc4)(O[Si](CC(C)C)(CC(C)C)CC(C)C)[n]4c5N=c6n3c(=Nc3[n]1c(=Nc1n2c(N=c4c2c5cccc2)c2c1cccc2)c1c3cccc1)c1c6cccc1
• 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: 12.5819 ± 0.0004 Å
• b: 28.9066 ± 0.0009 Å
• c: 21.881 ± 0.0008 Å
• α: 90°
• β: 99.664 ± 0.002°
• γ: 90°
• Cell volume: 7845.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1135
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No