Information card for entry 7700052

Structure parameters

• Formula: C16 H21 Fe N6 O7
• Calculated formula: C16 H21 Fe N6 O7
• Title of publication: Spin-crossover behavior of neutral iron(iii) complexes with salicylaldehyde thio-, seleno- and semicarbazone ligands: experiment and theoretical analysis.
• Authors of publication: Spitsyna, Nataliya G.; Blagov, Maxim A.; Lazarenko, Vladimir A.; Zorina, Leokadiya V.; Vasiliev, Alexander N.; Krapivin, Vladimir B.; Svetogorov, Roman D.; Maximova, Olga V.; Simonov, Sergey V.; Yagubskii, Eduard B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 25
• Pages of publication: 9328 - 9336
• a: 17.587 ± 0.004 Å
• b: 12.556 ± 0.003 Å
• c: 9.0534 ± 0.0018 Å
• α: 90°
• β: 93.77 ± 0.03°
• γ: 90°
• Cell volume: 1994.9 ± 0.8 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• 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: 0.0691
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.80246 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No