Information card for entry 7111855

Structure parameters

• Formula: C18 H14 N6
• Calculated formula: C18 H14 N6
• SMILES: c1(nnc(c2cnccn2)n1c1ccc(C)cc1)c1ncccc1
• Title of publication: Hysteretic spin crossover in iron(II) complexes of a new pyridine-triazole-pyrazine ligand is tuned by choice of NCE co-ligand
• Authors of publication: Ross W. Hogue; Reece G. Miller; Nicholas G. White; Humphrey L. C. Feltham; Guy N. L. Jameson; Sally Brooker
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1435
• a: 12.2509 ± 0.0013 Å
• b: 6.8857 ± 0.0009 Å
• c: 17.815 ± 0.002 Å
• α: 90°
• β: 93.229 ± 0.005°
• γ: 90°
• Cell volume: 1500.4 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No