Information card for entry 7238144

Structure parameters

• Common name: 1,5-dichloro-trans-9,10-diethynyl-9,10-dihydroxy-9,10- dihydroanthracene
• Chemical name: 1,5-dichloro-trans-9,10-diethynyl-9,10-dihydroxy-9,10- dihydroanthracene
• Formula: C26 H29 Cl2 N O4
• Calculated formula: C26 H29 Cl2 N O4
• Title of publication: Polymorphism study of a three-component system showing encapsulation of ion pairs and a zwitterion
• Authors of publication: Mondal, Raju; Howard, Judith A. K.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3786
• a: 7.4892 ± 0.0004 Å
• b: 13.3457 ± 0.0007 Å
• c: 24.0116 ± 0.0013 Å
• α: 90°
• β: 90.709 ± 0.002°
• γ: 90°
• Cell volume: 2399.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No