Information card for entry 4505044

Structure parameters

• Formula: C26 H28 N4 Ni O13
• Calculated formula: C26 H28 N4 Ni O13
• SMILES: [Ni]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.[nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1.O.O.O.O.O
• Title of publication: Characterization of 3-D Metal−Organic Frameworks Formed through Hydrogen Bonding Interactions of 2-D Networks with Rectangular Voids by CoII- and NiII-Pyridine-2,6-dicarboxylate and 4,4‘-Bipyridine or 1,2-Di(pyridyl)ethylene
• Authors of publication: Ghosh, Sujit K.; Ribas, Joan; Bharadwaj, Parimal K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 623
• a: 8.915 ± 0.002 Å
• b: 19.844 ± 0.006 Å
• c: 15.799 ± 0.005 Å
• α: 90°
• β: 96.083 ± 0.005°
• γ: 90°
• Cell volume: 2779.3 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No