Information card for entry 1501680

Structure parameters

• Formula: C50 H46 N4 O4 S4
• Calculated formula: C50 H46 N4 O4 S4
• SMILES: COC(=O)CCc1c2=Cc3[nH]c(c(c3CC)CC)C=c3nc(C=c4[nH]c(=Cc(c1C)n2)c(c1ccc(s1)c1cccs1)c4c1ccc(s1)c1cccs1)c(c3CCC(=O)OC)C
• Title of publication: A Method for Rapid Screening of Photosensitizers by Scanning Electrochemical Microscopy (SECM) and the Synthesis and Testing of a Porphyrin Sensitizer
• Authors of publication: Zhang, Fen; Roznyatovskiy, Vladimir; Fan, Fu-Ren F.; Lynch, Vincent; Sessler, Jonathan L.; Bard, Allen J.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 5
• Pages of publication: 2592
• a: 17.756 ± 0.001 Å
• b: 21.9782 ± 0.0012 Å
• c: 11.5593 ± 0.0007 Å
• α: 90°
• β: 100.667 ± 0.004°
• γ: 90°
• Cell volume: 4433 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.2969
• Weighted residual factors for all reflections included in the refinement: 0.3177
• Goodness-of-fit parameter for all reflections included in the refinement: 2.192
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No