Information card for entry 2210157

Structure parameters

• Chemical name: 1,3-bis(9H-carbazol-9-yl)propane‒tetrachloro-p-benzoquinone (2/1)
• Formula: C60 H44 Cl4 N4 O2
• Calculated formula: C60 H44 Cl4 N4 O2
• SMILES: c1ccc2c(c1)n(CCCn1c3ccccc3c3c1cccc3)c1c2cccc1.c1ccc2c(c1)n(CCCn1c3ccccc3c3c1cccc3)c1c2cccc1.ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl
• Title of publication: A 2:1 complex of 1,3-bis(9<i>H</i>-carbazol-9-yl)propane and tetrachloro-<i>p</i>-benzoquinone (<i>p</i>-chloranil)
• Authors of publication: Arslan, Mustafa; Asker, Erol; Krafcik, Randolph B.; Masnovi, John; Baker, Ronald J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4055 - o4057
• a: 12.9035 ± 0.0011 Å
• b: 20.8191 ± 0.0015 Å
• c: 9.0126 ± 0.0007 Å
• α: 90°
• β: 93.05 ± 0.07°
• γ: 90°
• Cell volume: 2417.7 ± 0.4 ų
• Cell temperature: 295 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes