Information card for entry 1514963

Structure parameters

• Chemical name: 2,6-bis(5-methylpyrazol-3-yl)pyridine methanol solvate
• Formula: C14 H17 N5 O
• Calculated formula: C14 H17 N5 O
• SMILES: n1c(cccc1c1[nH]nc(c1)C)c1n[nH]c(c1)C.CO
• Title of publication: An iron(ii) complex exhibiting five anhydrous phases, two of which interconvert by spin-crossover with wide hysteresis
• Authors of publication: Roberts, Thomas D.; Tuna, Floriana; Malkin, Tamsin L.; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 349
• a: 10.064 ± 0.0004 Å
• b: 11.6546 ± 0.0005 Å
• c: 12.3944 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1453.76 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No