Information card for entry 1547272

Structure parameters

• Common name: 2-(10-Hexyl-10H-phenothiazin-3-ylmethylene)-malononitrile
• Chemical name: 2-(10-Hexyl-10H-phenothiazin-3-ylmethylene)-malononitrile
• Formula: C22 H21 N3 S
• Calculated formula: C22 H21 N3 S
• SMILES: S1c2c(N(c3c1cccc3)CCCCCC)ccc(c2)C=C(C#N)C#N
• Title of publication: Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a combined experimental and theoretical insight
• Authors of publication: Fatimah Ali Al-Zahrani; Muhammad Nadeem Arshad; Abdullah M. Asiri; Tariq Mahmood; Mazhar Amjad Gilani; Reda M. El-shishtawy
• Journal of publication: Chemistry Central Journal
• Year of publication: 2016
• Journal volume: 10
• Pages of publication: 13
• a: 8.3072 ± 0.0011 Å
• b: 13.5441 ± 0.0019 Å
• c: 17.41 ± 0.002 Å
• α: 90°
• β: 92.275 ± 0.012°
• γ: 90°
• Cell volume: 1957.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2559
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No