Information card for entry 7001850

Structure parameters

• Chemical name: 2,6-bis(4-bromopyrazol-1-yl)pyridine
• Formula: C11 H7 Br2 N5
• Calculated formula: C11 H7 Br2 N5
• SMILES: Brc1cn(nc1)c1nc(n2ncc(Br)c2)ccc1
• Title of publication: Thermal and light-induced spin-transitions in iron(ii) complexes of 2,6-bis(4-halopyrazolyl)pyridines: the influence of polymorphism on a spin-crossover compound
• Authors of publication: Pritchard, Ruth; Lazar, Hanane; Barrett, Simon A.; Kilner, Colin A.; Asthana, Saket; Carbonera, Chiara; Létard, Jean-François; Halcrow, Malcolm A.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 33
• Pages of publication: 6656 - 6666
• a: 16.1867 ± 0.0015 Å
• b: 3.8789 ± 0.0003 Å
• c: 20.1485 ± 0.0017 Å
• α: 90°
• β: 103.757 ± 0.003°
• γ: 90°
• Cell volume: 1228.77 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No