Information card for entry 7223725

Structure parameters

• Formula: C8 H14 Cl N5
• Calculated formula: C8 H14 Cl N5
• SMILES: Clc1nc(nc(n1)NC(C)C)NCC
• Title of publication: Persistence of a self-complementary N‒H⋯N tape motif in chloro-s-triazine crystals: crystal structures of simazine and atrazine herbicides and their polymorphic and inclusion behaviour
• Authors of publication: Le, Thanh; Bhadbhade, Mohan; Gao, Jiabin; Hook, James M.; Marjo, Christopher E.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 962
• a: 34.2012 ± 0.0019 Å
• b: 10.3247 ± 0.0006 Å
• c: 12.1234 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4281 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No