Information card for entry 7230362

Structure parameters

• Formula: C46 H47 Ca2 Cl N6 O16
• Calculated formula: C46 H47 Ca2 Cl N6 O16
• Title of publication: The impact of metal ions on photoinduced electron-transfer properties: four photochromic metal‒organic frameworks based on a naphthalenediimide chromophore
• Authors of publication: Xu, Hui-Ling; Zeng, Xiao-Shan; Li, Jie; Xu, Yu-Ci; Qiu, Hai-Jiang; Xiao, Dong-Rong
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 2430
• a: 9.8893 ± 0.0009 Å
• b: 16.7182 ± 0.0004 Å
• c: 17.3044 ± 0.0004 Å
• α: 63.933 ± 0.002°
• β: 78.652 ± 0.007°
• γ: 86.531 ± 0.005°
• Cell volume: 2518.6 ± 0.3 ų
• Cell temperature: 291.87 ± 0.1 K
• Ambient diffraction temperature: 291.87 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No