Information card for entry 2016738

Structure parameters

• Chemical name: 2-(<i>tert</i>-Butylamino)-4-chloro-6-ethylamino-1,3,5-triazine
• Formula: C9 H16 Cl N5
• Calculated formula: C9 H16 Cl N5
• SMILES: Clc1nc(nc(n1)NC(C)(C)C)NCC
• Title of publication: 2-<i>tert</i>-Butylamino-4-chloro-6-ethylamino-1,3,5-triazine: a structure with <i>Z</i>' = 4 containing two different molecular conformations and two independent chains of hydrogen-bonded <i>R</i>~2~^2^(8) rings
• Authors of publication: Quesada, Antonio; Fontecha, Maria A.; López, Maria V.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o463 - o466
• a: 23.557 ± 0.003 Å
• b: 9.9789 ± 0.0015 Å
• c: 20.3594 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4785.9 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes