Information card for entry 2311453

Structure parameters

• Chemical name: (<i>E</i>)-7-[(4-Nitrophenyl)diazenyl]-3a-(<i>p</i>-tolyl)-2,3,3a,4-tetrahydro-1<i>H</i>-benzo[<i>d</i>]pyrrolo[1,2-<i>a</i>]imidazol-1-one 0.58-dimethyl sulfoxide 0.42-acetonitrile solvate
• Formula: C25 H23.75 N5.41 O3.59 S0.59
• Calculated formula: C25 H23.755 N5.415 O3.585 S0.585
• Title of publication: (<i>E</i>)-7-[(4-Nitro-phen-yl)diazen-yl]-3a-(<i>p</i>-tol-yl)-2,3,3a,4-tetra-hydro-1<i>H</i>-benzo[<i>d</i>]pyrrolo-[1,2-<i>a</i>]imidazol-1-one 0.58-dimethyl sulfoxide 0.42-aceto-nitrile solvate: crystal structure, Hirshfeld analysis and DFT estimation of the energy of inter-molecular inter-actions.
• Authors of publication: Grinev, Vyacheslav S.; Babkina, Natalya V.; Yegorova, Alevtina Yu
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1590 - 1594
• a: 7.1755 ± 0.0005 Å
• b: 10.7013 ± 0.0008 Å
• c: 16.2586 ± 0.0011 Å
• α: 86.072 ± 0.003°
• β: 78.868 ± 0.002°
• γ: 73.222 ± 0.003°
• Cell volume: 1172.71 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No