Information card for entry 4129167

Structure parameters

• Chemical name: 4,6-Di(4-methylpyrazol-1-yl)pyrimid-2-one (HL2)
• Formula: C12 H12 N6 O
• Calculated formula: C12 H12 N6 O
• SMILES: c1c(nc(=O)[nH]c1n1ncc(c1)C)n1ncc(c1)C
• Title of publication: Supramolecular Iron Metallocubanes Exhibiting Site-Selective Thermal and Light-Induced Spin-Crossover.
• Authors of publication: Berdiell, Izar Capel; Hochdörffer, Tim; Desplanches, Cédric; Kulmaczewski, Rafal; Shahid, Namrah; Wolny, Juliusz A.; Warriner, Stuart L.; Cespedes, Oscar; Schünemann, Volker; Chastanet, Guillaume; Halcrow, Malcolm A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 47
• Pages of publication: 18759 - 18770
• a: 6.3701 ± 0.0004 Å
• b: 8.0327 ± 0.0006 Å
• c: 12.0083 ± 0.0011 Å
• α: 77.757 ± 0.007°
• β: 88.305 ± 0.006°
• γ: 75.102 ± 0.006°
• Cell volume: 580.09 ± 0.08 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 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: 0.0575
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No