Information card for entry 4110952

Structure parameters

• Formula: C51.5 H60 Cl N5 O5 S2
• Calculated formula: C49 H54 Cl N5 O5 S2
• Title of publication: Inverted Sapphyrin: A New Family of Doubly N-Confused Expanded Porphyrins
• Authors of publication: Jonathan L. Sessler; Dong-Gyu Cho; Marcin Stępień; Vincent Lynch; Jacek Waluk; Zin Seok Yoon; Dongho Kim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12640 - 12641
• a: 11.657 ± 0.0007 Å
• b: 15.466 ± 0.001 Å
• c: 15.86 ± 0.001 Å
• α: 62.647 ± 0.003°
• β: 76.458 ± 0.003°
• γ: 89.571 ± 0.003°
• Cell volume: 2452.4 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.172
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No