Information card for entry 7215594

Structure parameters

• Formula: C11 H10 Cl2 N2
• Calculated formula: C11 H10 Cl2 N2
• SMILES: Clc1ccc2c(NCCCl)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: 4.6442 ± 0.0012 Å
• b: 17.67 ± 0.004 Å
• c: 13.313 ± 0.003 Å
• α: 90°
• β: 100.024 ± 0.002°
• γ: 90°
• Cell volume: 1075.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.6905 Å
• Diffraction radiation type: synchrotron
• Duplicate of: 7200869
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No