Information card for entry 4023031

Structure parameters

• Chemical name: 5,10,15,20-tetratolyl-22,24-dioxadiazuliporphyrinogen
• Formula: C61 H49 Cl3 O2
• Calculated formula: C61 H49 Cl3 O2
• SMILES: c12c3cccccc3c(c2)[C@H](c2ccc([C@H](c3cc(c4cccccc34)[C@H](c3ccc([C@H]1c1ccc(cc1)C)o3)c1ccc(cc1)C)c1ccc(cc1)C)o2)c1ccc(cc1)C.ClC(Cl)Cl
• Title of publication: Dioxadiazuliporphyrin: A Near-IR Redox Switchable Chromophore
• Authors of publication: Natasza Sprutta; Marta Siczek; Lechosław Latos-Grażyński; Miłosz Pawlicki; Ludmiła Szterenberg; Tadeusz Lis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9501 - 9509
• a: 11.13 ± 0.004 Å
• b: 13.871 ± 0.005 Å
• c: 17.619 ± 0.006 Å
• α: 73.23 ± 0.03°
• β: 77.02 ± 0.03°
• γ: 65.93 ± 0.03°
• Cell volume: 2360.1 ± 1.4 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: 0.0794
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No