Information card for entry 7249943

Structure parameters

• Formula: C52 H46 N12
• Calculated formula: C52 H46 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: 11.4546 ± 0.0005 Å
• b: 18.6173 ± 0.0007 Å
• c: 24.6098 ± 0.0012 Å
• α: 90°
• β: 100.265 ± 0.004°
• γ: 90°
• Cell volume: 5164.1 ± 0.4 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No