Information card for entry 4516286

Structure parameters

• Formula: C56 H42 N24 O Zn
• Calculated formula: C56 H42 N24 O Zn
• SMILES: c12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(c(cc1)[n]2[Zn](n34)(n78)([n]56)[OH2])c1ccc(cc1)c1nc(N)nc(N)n1)c1ccc(cc1)c1nc(N)nc(N)n1)c1ccc(cc1)c1nc(N)nc(N)n1)c1ccc(cc1)c1nc(N)nc(N)n1
• Title of publication: A Microporous Porphyrin-Based Hydrogen-Bonded Organic Framework for Gas Separation
• Authors of publication: Yang, Wei; Li, Bin; Wang, Hailong; Alduhaish, Osamah; Alfooty, Khalid; Zayed, Mohie Aldin; Li, Peng; Arman, Hadi D.; Chen, Banglin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 2000
• a: 13.557 ± 0.001 Å
• b: 17.2802 ± 0.0015 Å
• c: 19.7405 ± 0.0016 Å
• α: 89.109 ± 0.006°
• β: 83.989 ± 0.006°
• γ: 73.423 ± 0.005°
• Cell volume: 4407.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1418
• Residual factor for significantly intense reflections: 0.1056
• Weighted residual factors for significantly intense reflections: 0.2471
• Weighted residual factors for all reflections included in the refinement: 0.2647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No