Information card for entry 4348121

Structure parameters

• Formula: C34 H25 B N6 O
• Calculated formula: C34 H25 B N6 O
• SMILES: O(c1ccc(C(C)(C)C)cc1)[B]12[n]3c4=Nc5n1c(N=c1n2c(=Nc3c2c4cccc2)c2c1cccc2)c1c5cccc1
• Title of publication: Tuning Up an Electronic Structure of the Subphthalocyanine Derivatives toward Electron-Transfer Process in Noncovalent Complexes with C₆₀ and C₇₀ Fullerenes: Experimental and Theoretical Studies.
• Authors of publication: Rhoda, Hannah M.; Kayser, Mathew P.; Wang, Yefeng; Nazarenko, Alexander Y.; Belosludov, Rodion V.; Kiprof, Paul; Blank, David A.; Nemykin, Victor N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 19
• Pages of publication: 9549 - 9563
• a: 8.5172 ± 0.0009 Å
• b: 12.7393 ± 0.0014 Å
• c: 13.2237 ± 0.0015 Å
• α: 79.896 ± 0.006°
• β: 78.303 ± 0.006°
• γ: 70.711 ± 0.005°
• Cell volume: 1317 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1862
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections: 0.2405
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.2405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0084
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No