Information card for entry 7215592

Structure parameters

• Formula: C12 H13 Cl N2
• Calculated formula: C12 H13 Cl N2
• SMILES: Clc1ccc2c(NCCC)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: 10.4386 ± 0.0003 Å
• b: 17.9769 ± 0.0005 Å
• c: 13.0512 ± 0.0003 Å
• α: 90°
• β: 108.987 ± 0.002°
• γ: 90°
• Cell volume: 2315.86 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7200867
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No