Information card for entry 2006914

Structure parameters

• Formula: C22 H18 Br N O S
• Calculated formula: C22 H18 Br N O S
• SMILES: Brc1ccc(N(C(=S)c2ccccc2)C(=O)CCc2ccccc2)cc1
• Title of publication: Photocleavage Reactions of Monothioimides
• Authors of publication: Fu, Tai Y.; Scheffer, John R.; Trotter, James
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 103 - 107
• a: 9.506 ± 0.001 Å
• b: 17.643 ± 0.002 Å
• c: 11.96 ± 0.001 Å
• α: 90°
• β: 91.65 ± 0.01°
• γ: 90°
• Cell volume: 2005 ± 0.4 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 3.63
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No