Information card for entry 7249945

Structure parameters

• Formula: C54 H48 Cl6 N12
• Calculated formula: C54 H48 Cl6 N12
• Title of publication: Structural diversity in 1D hydrogen-bonded chains assembled through bis(triazole) self-association
• Authors of publication: Smith, Jordan N.; White, Nicholas G.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 1568 - 1574
• a: 10.6444 ± 0.0003 Å
• b: 49.445 ± 0.0013 Å
• c: 11.034 ± 0.0004 Å
• α: 90°
• β: 115.695 ± 0.004°
• γ: 90°
• Cell volume: 5233.1 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No