Information card for entry 4319805

Structure parameters

• Formula: C17 H23 Fe N5 O3
• Calculated formula: C17 H23 Fe N5 O3
• SMILES: [Fe]1234([O]5CC[N]3=C(c3[n]2c(C(=[N]4CC[O]1CC5)C)ccc3)C)(C#N)C#N.O
• Title of publication: A Novel LIESST Iron(II) Complex Exhibiting a High Relaxation Temperature
• Authors of publication: Shinya Hayami; Zhong-ze Gu; Yasuaki Einaga; Yoshio Kobayasi; Yumiko Ishikawa; Yasuhiro Yamada; Akira Fujishima; Osamu Sato
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3240 - 3242
• a: 17.282 ± 0.001 Å
• b: 12.0452 ± 0.0009 Å
• c: 10.1336 ± 0.0008 Å
• α: 90°
• β: 116.301 ± 0.002°
• γ: 90°
• Cell volume: 1891.1 ± 0.2 ų
• Cell temperature: 250.2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.802
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No