Information card for entry 7230648

Structure parameters

• Formula: C47 H34 Cl N O
• Calculated formula: C47 H34 Cl N O
• Title of publication: Solvatomorphism of Reichardt's dye
• Authors of publication: Pike, Sarah J.; Bond, Andrew D.; Hunter, Christopher A.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 21
• Pages of publication: 2912
• a: 12.5928 ± 0.0004 Å
• b: 18.407 ± 0.0006 Å
• c: 15.0348 ± 0.0005 Å
• α: 90°
• β: 91.3592 ± 0.0014°
• γ: 90°
• Cell volume: 3484 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0482
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No