Information card for entry 7028284

Structure parameters

• Formula: C12 H8 F4 N6
• Calculated formula: C12 H8 F4 N6
• SMILES: n1(ncnc1)Cc1c(c(c(c(c1F)F)Cn1ncnc1)F)F
• Title of publication: Fluorinated metal-organic frameworks of 1,4-bis(1,2,4-triazol-1-ylmethyl)-2,3,5,6-tetrafluorobenzene: synergistic interactions of ligand isomerism and counteranions.
• Authors of publication: Zhang, Zhi-Hui; Zhang, Qing-Qing; Feng, Sheng; Hu, Zhao-Jian; Chen, Sheng-Chun; Chen, Qun; He, Ming-Yang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 646 - 655
• a: 9.6858 ± 0.0009 Å
• b: 11.9624 ± 0.0011 Å
• c: 11.165 ± 0.0011 Å
• α: 90°
• β: 103.899 ± 0.002°
• γ: 90°
• Cell volume: 1255.8 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No