Information card for entry 4340376

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(C(=O)O2)ccc1.O.O.O.O.O.[nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1
• Title of publication: Metal‒Organic Framework H-Bonded Like a Polycatenane: Coexistence of Acyclic Water Trimer and Nonamer
• Authors of publication: Ghosh, Sujit K.; Bharadwaj, Parimal K.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 5553 - 5555
• a: 24.73 ± 0.005 Å
• b: 19.895 ± 0.002 Å
• c: 17.257 ± 0.004 Å
• α: 90°
• β: 104.832 ± 0.005°
• γ: 90°
• Cell volume: 8208 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4309386
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No