Information card for entry 1519407

Structure parameters

• Chemical name: PCN-22
• Formula: C154 H96 N14 O32 Ti7
• Calculated formula: C154 H96 N14 O32 Ti7
• Title of publication: A single crystalline porphyrinic titanium metal‒organic framework
• Authors of publication: Yuan, Shuai; Liu, Tian-Fu; Feng, Dawei; Tian, Jian; Wang, Kecheng; Qin, Junsheng; Zhang, Qiang; Chen, Ying-Pin; Bosch, Mathieu; Zou, Lanfang; Teat, Simon J.; Dalgarno, Scott J.; Zhou, Hong-Cai
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 3926
• a: 17.6073 ± 0.0006 Å
• b: 17.0188 ± 0.0007 Å
• c: 25.0871 ± 0.001 Å
• α: 90°
• β: 101.722 ± 0.002°
• γ: 90°
• Cell volume: 7360.7 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 10
• Hermann-Mauguin space group symbol: P 1 2/m 1
• Hall space group symbol: -P 2y
• Residual factor for all reflections: 0.1262
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2222
• Weighted residual factors for all reflections included in the refinement: 0.2321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No