Information card for entry 7228727

Structure parameters

• Formula: C7 H10 Cl2 N4
• Calculated formula: C7 H10 Cl2 N4
• SMILES: Clc1nc(Cl)nc(n1)NCCCC
• 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: 5.012 ± 0.001 Å
• b: 11.794 ± 0.002 Å
• c: 17.086 ± 0.003 Å
• α: 86.52 ± 0.03°
• β: 84.11 ± 0.03°
• γ: 82.67 ± 0.03°
• Cell volume: 995.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No