Information card for entry 7216440

Structure parameters

• Formula: C23 H27 N5 O11 Zr
• Calculated formula: C23 H27 N5 O11 Zr
• SMILES: [Zr]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)(OC(=O)c1[n]4c(ccc1)C(=O)O2)([O]=CN(C)C)[O]=CN(C)C.O=CN(C)C
• Title of publication: A molecular porous zirconium–organic material exhibiting highly selective CO2 adsorption, high thermal stability, reversible hydration, facile ligand exchange and exclusive dimerization of phenylacetylene
• Authors of publication: Lee, Nam Hee; Lee, Dong Woo; Yeo, Hakmin; Kwak, Kyungwon; Chun, Hyang Sook; Ok, Kang Min
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 25
• Pages of publication: 5619
• a: 30.4402 ± 0.0013 Å
• b: 11.6778 ± 0.0004 Å
• c: 15.9518 ± 0.0006 Å
• α: 90°
• β: 99.695 ± 0.003°
• γ: 90°
• Cell volume: 5589.5 ± 0.4 ų
• Cell temperature: 173 ± 0.2 K
• Ambient diffraction temperature: 173 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.724
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No