Information card for entry 1552809

Structure parameters

• Formula: C77 H58 N16 O3 Si4
• Calculated formula: C77 H58 N16 O3 Si4
• SMILES: [Si](O[Si]123(O[Si]456(O[Si](C)(C)C)[n]7c8N=c9n6c(=Nc6[n]5c(=Nc5n4c(N=c7c4c8cccc4)c4ccccc54)c4ccccc64)c4ccccc94)[n]4c5N=c6n3c(=Nc3[n]2c(=Nc2n1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)(C)(C)C.c1(ccccc1)C
• 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: 17.2401 ± 0.0011 Å
• b: 19.3123 ± 0.0016 Å
• c: 41.135 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13695.7 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No