Information card for entry 1552808

Structure parameters

• Formula: C82 H74 N16 O3 Si4
• Calculated formula: C82 H74 N16 O3 Si4
• SMILES: [Si](O[Si]123(O[Si]456(O[Si](CCC)(CCC)CCC)n7c8=Nc9[n]6c(=Nc6n5c(N=c5[n]4c(N=c7c4c8cccc4)c4ccccc54)c4ccccc64)c4ccccc94)n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)(CCC)(CCC)CCC
• 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: 13.076 ± 0.003 Å
• b: 23.344 ± 0.006 Å
• c: 23.162 ± 0.005 Å
• α: 90°
• β: 90.104 ± 0.011°
• γ: 90°
• Cell volume: 7070 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No