Information card for entry 7102537

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: Clc1c2c(ccc1)[C@@](O)(c1c(Cl)cccc1[C@]2(O)C#C)C#C.N(CC)CC.Clc1c2c(ccc1)[C@](O)(c1c(Cl)cccc1[C@@]2(O)C#C)C#C.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: 8.1794 ± 0.0002 Å
• b: 13.6483 ± 0.0004 Å
• c: 18.0272 ± 0.0005 Å
• α: 90°
• β: 96.984 ± 0.001°
• γ: 90°
• Cell volume: 1997.53 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No