Information card for entry 7230644

Structure parameters

• Formula: C46.6 H40.2 N O3.8
• Calculated formula: C41 H29 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: 29.2539 ± 0.0011 Å
• b: 29.2539 ± 0.0011 Å
• c: 23.3293 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17290.2 ± 1.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No