Information card for entry 2019126

Structure parameters

• Chemical name: 5-(4-Bromophenyl)-1,3,4-thiadiazol-2-amine‒2-(naphthalen-2-yloxy)acetic acid (1/1)
• Formula: C20 H16 Br N3 O3 S
• Calculated formula: C20 H16 Br N3 O3 S
• SMILES: Brc1ccc(cc1)c1nnc(s1)N.OC(=O)COc1ccc2c(c1)cccc2
• Title of publication: Molecular cocrystals of 5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine: hydrogen bonding in the structures of the 1:1 adduct with 2-(naphthalen-2-yloxy)acetic acid and the salt with 3,5-dinitrobenzoic acid
• Authors of publication: Smith, Graham; Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 1034 - 1038
• a: 41.357 ± 0.002 Å
• b: 3.9369 ± 0.0003 Å
• c: 11.4761 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1868.52 ± 0.19 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes