Information card for entry 4108360

Structure parameters

• Formula: C79.35 H69.7 B Cl4.7 N6 O
• Calculated formula: C79.35 H69.7 B Cl4.7 N6 O
• Title of publication: meso-(4-(N,N-Dialkylamino)phenyl)-Substituted Subporphyrins: Remarkably Perturbed Absorption Spectra and Enhanced Fluorescence by Intramolecular Charge Transfer Interactions
• Authors of publication: Yasuhide Inokuma; Shanmugam Easwaramoorthi; Zin Seok Yoon; Dongho Kim; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12234 - 12235
• a: 15.615 ± 0.003 Å
• b: 29.921 ± 0.004 Å
• c: 29.357 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13716 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.1076
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2107
• Weighted residual factors for all reflections included in the refinement: 0.2411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No