Information card for entry 2022763

Structure parameters

• Chemical name: 5-(Phenylsulfonyl)-5,6-dihydrobenzo[4,5]thieno[3,2-<i>j</i>]phenanthridine
• Formula: C26 H19 N O2 S2
• Calculated formula: C26 H19 N O2 S2
• SMILES: c12ccccc1c1c(cc3c4ccccc4N(Cc3c1C)S(=O)(=O)c1ccccc1)s2
• Title of publication: The synthesis, crystal structure and Hirshfeld surface analysis of the thio-phene derivatives 5-(phenyl-sulfon-yl)-5,6-di-hydro-benzo[4,5]thieno[3,2-<i>j</i>]phenanthridine and (<i>E</i>)-<i>N</i>-{2-[2-(benzo[<i>b</i>]thiophen-2-yl)ethenyl]phen-yl}-<i>N</i>-(prop-2-yn-1-yl)benzene-sulfonamide.
• Authors of publication: Madhan, S.; NizamMohideen, M.; Pavunkumar, Vinayagam; MohanaKrishnan, Arasambattu K.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 6
• Pages of publication: 521 - 525
• a: 10.3378 ± 0.0004 Å
• b: 19.4299 ± 0.0007 Å
• c: 10.5128 ± 0.0004 Å
• α: 90°
• β: 91.666 ± 0.001°
• γ: 90°
• Cell volume: 2110.73 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes