Information card for entry 7228726

Structure parameters

• Formula: C8 H12 Cl2 N4
• Calculated formula: C8 H12 Cl2 N4
• SMILES: Clc1nc(Cl)nc(n1)NCCCCC
• Title of publication: Controlling the distance between hydrogen-bonded chloro-s-triazine tapes: crystal engineering using N-alkyl chains and the influence of temperature
• Authors of publication: Aldilla, Vina Rizki; Bhadbhade, Mohan; Bhattacharyya, Saroj; Kumar, Naresh; Rich, Anne M.; Marjo, Christopher
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 25.548 ± 0.005 Å
• b: 5 ± 0.001 Å
• c: 19.343 ± 0.004 Å
• α: 90°
• β: 115.3 ± 0.03°
• γ: 90°
• Cell volume: 2233.9 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0417
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No