Information card for entry 4129157

Structure parameters

• Chemical name: 4,6-Di(pyrazol-1-yl)pyrimid-2-one (HL1)
• Formula: C10 H8 N6 O
• Calculated formula: C10 H8 N6 O
• SMILES: c1c(nc(=O)[nH]c1n1nccc1)n1nccc1
• 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: 3.7553 ± 0.0001 Å
• b: 17.3319 ± 0.0004 Å
• c: 44.326 ± 0.0014 Å
• α: 90°
• β: 92.17 ± 0.003°
• γ: 90°
• Cell volume: 2882.95 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.118
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No