Information card for entry 7129111

Structure parameters

• Chemical name: IR-LT-ligand
• Formula: C19 H14 N4 O
• Calculated formula: C19 H14 N4 O
• SMILES: O=Cc1ncc(c2ccc(nc2)c2n(c3c(n2)cccc3)C)cc1
• Title of publication: Self-assembly of a trigonal bipyramidal architecture with stabilisation of iron in three spin states.
• Authors of publication: Taylor, Lauren L. K.; Vitorica-Yrezabal, Iñigo J; Borilović, Ivana; Tuna, Floriana; Riddell, Imogen A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 85
• Pages of publication: 11252 - 11255
• a: 7.2185 ± 0.0006 Å
• b: 8.4349 ± 0.0007 Å
• c: 13.3131 ± 0.0007 Å
• α: 73.182 ± 0.006°
• β: 87.767 ± 0.006°
• γ: 68.261 ± 0.008°
• Cell volume: 718.62 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No