Information card for entry 7114057

Structure parameters

• Formula: C30 H30 N O2 S
• Calculated formula: C30 H22 N O2 S
• Title of publication: Synthesis and crystal structure of 2,3,12,13-tetraalkoxy-21, 23-dithiaporphyrinsElectronic supplementary information (ESI) available: 1H-NMR, LD-MS spectra and X-ray crystal structure data. See http://www.rsc.org/suppdata/cc/b2/b208017f/
• Authors of publication: Agarwal, Neeraj; Mishra, Sarada P.; Kumar, Anil; Hung, C.-H.; Ravikanth, M.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 22
• Pages of publication: 2642
• a: 8.6153 ± 0.0009 Å
• b: 12.0456 ± 0.0013 Å
• c: 12.2567 ± 0.0014 Å
• α: 97.985 ± 0.002°
• β: 90.84 ± 0.002°
• γ: 97.106 ± 0.002°
• Cell volume: 1249.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No