Information card for entry 1576385

Structure parameters

• Common name: CPNDI-1(TCB)
• Chemical name: 5',5''''-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthroline-2,7-diyl)bis([1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid)
• Formula: C90 H48 Cl18 N2 O12
• Calculated formula: C54 H30 N2 O12
• Title of publication: A hydrogen-bonded organic framework possessing one-dimensional wide channels surrounded by naphthalenediimide plane
• Authors of publication: Murata, Yuzuki; Hashimoto, Taito; Oketani, Ryusei; Naruoka, Miki; Paitandi, Rajendra Prasad; Tonai, Norimitsu; Seki, Shu; Hisaki, Ichiro
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 4.9531 ± 0.0008 Å
• b: 19.0154 ± 0.0015 Å
• c: 23.435 ± 0.002 Å
• α: 112.684 ± 0.008°
• β: 93.637 ± 0.011°
• γ: 90.887 ± 0.01°
• Cell volume: 2030.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2544
• Residual factor for significantly intense reflections: 0.1618
• Weighted residual factors for significantly intense reflections: 0.3707
• Weighted residual factors for all reflections included in the refinement: 0.4485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.81022 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No