Information card for entry 7215595

Structure parameters

• Formula: C11 H10 Cl N5
• Calculated formula: C11 H10 Cl N5
• SMILES: Clc1ccc2c(NCCN=N#N)ccnc2c1
• Title of publication: Assessing the persistence of the N‒H⋯N hydrogen bonding leading to supramolecular chains in molecules related to the anti-malarial drug, chloroquine
• Authors of publication: Kaiser, Carlos R.; Pais, Karla C.; de Souza, Marcus V. N.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1133 - 1140
• a: 13.0426 ± 0.0005 Å
• b: 7.8693 ± 0.0002 Å
• c: 22.6276 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2322.41 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7200870
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No