Information card for entry 2240778

Structure parameters

• Chemical name: 1,13,14-Triazadibenz[<i>a</i>,<i>j</i>]anthracene 1,1,2,2-tetrachloroethane monosolvate
• Formula: C21 H13 Cl4 N3
• Calculated formula: C21 H13 Cl4 N3
• SMILES: c1c2ccccc2c2cc3c4c(cnc3nc2n1)cccc4.C(Cl)(Cl)C(Cl)Cl
• Title of publication: Crystal structure of 1,13,14-triazadibenz[<i>a</i>,<i>j</i>]anthracene 1,1,2,2-tetrachloroethane monosolvate
• Authors of publication: Koizumi, Take-aki; Hariu, Tomohiro; Sei, Yoshihisa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 681 - 683
• a: 20.072 ± 0.007 Å
• b: 14.19 ± 0.005 Å
• c: 7.079 ± 0.003 Å
• α: 90°
• β: 110.255 ± 0.004°
• γ: 90°
• Cell volume: 1891.6 ± 1.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes