Information card for entry 7061597

Structure parameters

• Formula: C22 H14 N2 O S
• Calculated formula: C22 H14 N2 O S
• SMILES: S(c1ccccc1)c1c(O)c2c(c3nc4c(nc13)cccc4)cccc2
• Title of publication: Photochemical and electrochemical regioselective cross-dehydrogenative C(sp2)–H sulfenylation and selenylation of substituted benzo[a]phenazin-5-ols
• Authors of publication: Nayek, Nayana; Karmakar, Pintu; Mandal, Mullicka; Karmakar, Indrajit; Brahmachari, Goutam
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 28
• Pages of publication: 13483 - 13497
• a: 12.9621 ± 0.0004 Å
• b: 8.5724 ± 0.0003 Å
• c: 14.8322 ± 0.0006 Å
• α: 90°
• β: 91.399 ± 0.003°
• γ: 90°
• Cell volume: 1647.61 ± 0.1 ų
• Cell temperature: 150.02 ± 0.18 K
• Ambient diffraction temperature: 150.02 ± 0.18 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: 0.0858
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No