Information card for entry 2013845

Structure parameters

• Chemical name: 3,6-bis(2-chlorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
• Formula: C14 H10 Cl2 N4
• Calculated formula: C14 H10 Cl2 N4
• SMILES: c1(c(cccc1)Cl)C1NN=C(c2c(cccc2)Cl)NN=1
• Title of publication: Hydrogen-bonding patterns in two structural isomers of 3,6-bis(2-chlorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
• Authors of publication: Zachara, Janusz; Madura, Izabela; Włostowski, Marek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o57 - o59
• a: 16.002 ± 0.0012 Å
• b: 9.4123 ± 0.0008 Å
• c: 10.5752 ± 0.0007 Å
• α: 90°
• β: 121.664 ± 0.005°
• γ: 90°
• Cell volume: 1355.69 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes