Information card for entry 7058040

Structure parameters

• Formula: C44 H33 N4 O3 S3
• Calculated formula: C41 H30 N4 O3 S3
• Title of publication: Synthesis and electronic properties of A3B-thienyl porphyrins: experimental and computational investigations
• Authors of publication: Kumar, Poomani Ram; Britto, Neethinathan Johnee; Kathiravan, Arunkumar; Neels, Antonia; Jaccob, Madhavan; Mothi, Ebrahim M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 1569
• a: 12.3276 ± 0.0011 Å
• b: 13.0193 ± 0.0007 Å
• c: 23.939 ± 0.002 Å
• α: 90°
• β: 93.247 ± 0.007°
• γ: 90°
• Cell volume: 3836 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No