Information card for entry 7102538

Structure parameters

• Common name: Cis-1,5-dichloro-9,10-diethynyl-9,10-dihydroxy-9,10- dihydroanthracene
• Chemical name: Cis-1,5-dichloro-9,10-diethynyl-9,10-dihydroxy-9,10-dihydroanthracene
• Formula: C22 H21 Cl2 N O2
• Calculated formula: C22 H21 Cl2 N O2
• SMILES: Clc1cccc2[C@](O)(C#C)c3c(Cl)cccc3[C@](O)(C#C)c12.N(CC)CC.Clc1cccc2[C@@](O)(C#C)c3c(Cl)cccc3[C@@](O)(C#C)c12.N(CC)CC
• Title of publication: Gauche and staggered forms of diethylamine in solvates of 1,5-dichloro-cis-9,10-diethynyl-9,10-dihydroanthracene-9,10-diol. A case of conformational pseudopolymorphism?
• Authors of publication: Mondal, Raju; Howard, Judith A K; Banerjee, Rahul; Desiraju, Gautam R
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 6
• Pages of publication: 644 - 645
• a: 14.955 ± 0.003 Å
• b: 13.659 ± 0.003 Å
• c: 19.433 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3969.4 ± 1.4 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No