Information card for entry 7103109

Structure parameters

• Formula: C64 H44 B Cl2 N3 O Si
• Calculated formula: C64 H44 B Cl2 N3 O Si
• SMILES: [B]12([N]3=C4c5ccccc5C3=C(C3=[N]1C(c1c3cccc1)=C(C1=[N]2C(c2c1cccc2)=C4c1ccccc1)c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: meso-Aryl tribenzosubporphyrin‒a totally substituted subporphyrin species.
• Authors of publication: Makarova, Elena A; Shimizu, Soji; Matsuda, Atsushi; Luk'yanets, Evgeny A; Kobayashi, Nagao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 18
• Pages of publication: 2109 - 2111
• a: 10.127 ± 0.003 Å
• b: 36.058 ± 0.008 Å
• c: 14.055 ± 0.003 Å
• α: 90°
• β: 101.853 ± 0.0009°
• γ: 90°
• Cell volume: 5023 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.109
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2145
• Weighted residual factors for all reflections included in the refinement: 0.2333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No