Information card for entry 7227346

Structure parameters

• Chemical name: N,N'-bis(isoquinolinecarboxamide)-1,4-buthane
• Formula: C24 H22 N4 O2
• Calculated formula: C24 H22 N4 O2
• SMILES: c1cccc2c1c(C(=O)NCCCCNC(=O)c1c3ccccc3ccn1)ncc2
• 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: 8.2326 ± 0.0001 Å
• b: 12.4302 ± 0.0002 Å
• c: 9.8859 ± 0.0002 Å
• α: 90°
• β: 102.96 ± 0.002°
• γ: 90°
• Cell volume: 985.88 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No