Information card for entry 2243784

Structure parameters

• Common name: P.R.52 monosodium DMSO-monosolvate monohydrate
• Chemical name: Monosodium 2-[2-(3-carboxy-2-oxo-1,2-dihydronaphthalen-1-ylidene)hydrazin-1-yl]-5-chloro-4-methylbenzenesulfonate dimethyl sulfoxide monosolvate monohydrate
• Formula: C20 H20 Cl N2 Na O8 S2
• Calculated formula: C20 H20 Cl N2 Na O8 S2
• Title of publication: First crystal structure of a Pigment Red 52 compound: DMSO solvate hydrate of the monosodium salt
• Authors of publication: Tapmeyer, Lukas; Eisenbeil, Daniel; Bolte, Michael; Schmidt, Martin U.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 402 - 405
• a: 5.7347 ± 0.0004 Å
• b: 10.9336 ± 0.0008 Å
• c: 18.4692 ± 0.0012 Å
• α: 104.844 ± 0.005°
• β: 97.478 ± 0.005°
• γ: 95.404 ± 0.006°
• Cell volume: 1100 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes