Information card for entry 7105423

Structure parameters

• Common name: 5,8-Bis-(diphenylamino)-1-chloro-tri-s-triazine
• Chemical name: 5,8-Bis-(diphenylamino)-1-chloro-tri-s-triazine
• Formula: C38 H30 Cl N9
• Calculated formula: C38 H30 Cl N9
• SMILES: Clc1nc2nc(nc3nc(nc(n1)n23)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1.c1(ccc(cc1)C)C
• Title of publication: C(6)N(7)Cl[N(C(6)H(5))(2)](2).p-C(6)H(4)(CH(3))(2)-a mono-chloro-tri-s-triazine adduct.
• Authors of publication: Schwarzer, Anke; Kroke, Edwin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 2829 - 2831
• a: 14.205 ± 0.0005 Å
• b: 9.456 ± 0.0004 Å
• c: 24.7016 ± 0.001 Å
• α: 90°
• β: 106.356 ± 0.002°
• γ: 90°
• Cell volume: 3183.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No