Information card for entry 7228723

Structure parameters

• Formula: C9 H16 Cl N5
• Calculated formula: C9 H16 Cl N5
• SMILES: Clc1nc(nc(n1)NCCC)NCCC
• 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: 10.28 ± 0.004 Å
• b: 10.351 ± 0.003 Å
• c: 12.987 ± 0.004 Å
• α: 98.3 ± 0.02°
• β: 112.37 ± 0.02°
• γ: 108.27 ± 0.03°
• Cell volume: 1157.5 ± 0.8 ų
• Cell temperature: 147.78 K
• Ambient diffraction temperature: 147.78 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: 0.1155
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No