Information card for entry 7155908

Structure parameters

• Chemical name: SubPc dimer
• Formula: C76 H66 B2 N12 Si2
• Calculated formula: C76 B2 N12 Si2
• SMILES: [Si](C(C)C)(C(C)C)(C#CC(=C(C#C[B]12[n]3c4=Nc5n1c(N=c1n2c(=Nc3c2c4cccc2)c2c1cccc2)c1c5cccc1)C#C[B]12[n]3c4=Nc5n1c(N=c1n2c(=Nc3c2c4cccc2)c2c1cccc2)c1c5cccc1)C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C
• Title of publication: Acetylenic scaffolding with subphthalocyanines ‒ synthetic scope and elucidation of electronic interactions in dimeric structures
• Authors of publication: Gotfredsen, Henrik; Broløs, Line; Holmstrøm, Thomas; Sørensen, Jacob; Viñas, Alberto; Kilde, Martin Drøhse; Skov, Anders B.; Santella, Marco; Hammerich, Ole; Nielsen, Mogens Brøndsted
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 13.474 ± 0.002 Å
• b: 14.769 ± 0.002 Å
• c: 19.43 ± 0.003 Å
• α: 86.111 ± 0.005°
• β: 73.453 ± 0.005°
• γ: 87.487 ± 0.006°
• Cell volume: 3696.6 ± 0.9 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1102
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2717
• Weighted residual factors for all reflections included in the refinement: 0.2985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8395
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No