Information card for entry 7054737

Structure parameters

• Formula: C30 H23 Cl Ni O3 P2
• Calculated formula: C30 H23 Cl Ni O3 P2
• SMILES: [Ni]12(Cl)[P](Oc3c2c(O[P]1(c1ccccc1)c1ccccc1)cc(O)c3)(c1ccccc1)c1ccccc1
• Title of publication: Influence of noncovalent interactions on the structures of metal‒organic hybrids based on a [VO2(2,6-pydc)]−tecton with cations of imidazole, pyridine and its derivatives
• Authors of publication: Koleša-Dobravc, Tanja; Meden, Anton; Perdih, Franc
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 6
• Pages of publication: 4265
• a: 15.125 ± 0.002 Å
• b: 10.058 ± 0.001 Å
• c: 17.403 ± 0.002 Å
• α: 90°
• β: 90.493 ± 0.002°
• γ: 90°
• Cell volume: 2647.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No