Information card for entry 7227343

Structure parameters

• Chemical name: N,N'-bis(isoquinolinecarboxamide)-1,6-hexane
• Formula: C26 H26 N4 O2
• Calculated formula: C26 H26 N4 O2
• SMILES: C(=O)(c1nccc2c1cccc2)NCCCCCCNC(=O)c1c2ccccc2ccn1
• Title of publication: Crystal structure analysis of supramolecular arrangements in bis(1-isoquinolinecarboxamide)alkanes and their Ag(i) complexes
• Authors of publication: Parra, Nicole; Belmar, Julio B.; Jiménez, Claudio A.; Pasán, Jorge; Ruiz-Pérez, Catalina
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1076
• a: 12.7248 ± 0.0003 Å
• b: 9.5216 ± 0.0002 Å
• c: 18.8321 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.71 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No