Information card for entry 7118584

Structure parameters

• Formula: C97 H85 N5 Zn
• Calculated formula: C97 H85 N5 Zn
• Title of publication: A quinoidal bis-phenalenyl-fused porphyrin with supramolecular organization and broad near-infrared absorption.
• Authors of publication: Diev, Vyacheslav V.; Femia, Denise; Zhong, Qiwen; Djurovich, Peter I.; Haiges, Ralf; Thompson, Mark E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 1949 - 1952
• a: 13.8075 ± 0.0004 Å
• b: 20.3411 ± 0.0007 Å
• c: 27.8465 ± 0.0009 Å
• α: 81.213 ± 0.003°
• β: 86.01 ± 0.003°
• γ: 75.367 ± 0.003°
• Cell volume: 7474.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2037
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No