Information card for entry 7111853

Structure parameters

• Formula: C38 H28 Fe N14 Se2
• Calculated formula: C38 H28 Fe N14 Se2
• SMILES: c1cc2[n]([Fe]3([n]4ccccc4c4n(c(c5cnccn5)n[n]34)c3ccc(cc3)C)([n]3c2n(c(c2cnccn2)n3)c2ccc(cc2)C)(N=C=[Se])N=C=[Se])cc1
• 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: 8.8651 ± 0.00019 Å
• b: 9.19185 ± 0.00019 Å
• c: 11.5192 ± 0.0002 Å
• α: 76.653 ± 0.0017°
• β: 77.0659 ± 0.0018°
• γ: 85.5043 ± 0.0017°
• Cell volume: 889.78 ± 0.03 ų
• Cell temperature: 100.01 ± 0.14 K
• Ambient diffraction temperature: 100.01 ± 0.14 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: 0.0287
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No