Information card for entry 7111854

Structure parameters

• Formula: C38 H28 Fe N14 Se2
• Calculated formula: C38 H28 Fe N14 Se2
• SMILES: c1cc2c3n(c(c4cnccn4)n[n]3[Fe]3([n]2cc1)([n]1ccccc1c1n(c(c2cnccn2)n[n]31)c1ccc(cc1)C)(N=C=[Se])N=C=[Se])c1ccc(cc1)C
• 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: 8.976 ± 0.0003 Å
• b: 9.2721 ± 0.0006 Å
• c: 11.5674 ± 0.0007 Å
• α: 76.218 ± 0.005°
• β: 77.043 ± 0.004°
• γ: 84.919 ± 0.004°
• Cell volume: 910.56 ± 0.09 ų
• Cell temperature: 260.01 ± 0.1 K
• Ambient diffraction temperature: 260.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9956
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No