Information card for entry 7228982

Structure parameters

• Formula: C17 H22 Fe N4 O2
• Calculated formula: C17 H22 Fe N4 O2
• SMILES: [Fe]12345678([c]9(C(=O)O)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.C1N2CN3CN(C2)CN1C3
• Title of publication: Reversible structural phase transition, ferroelectric and switchable dielectric properties of an adduct molecule of hexamethylenetetramine ferrocene carboxylic acid
• Authors of publication: Tang, Yun-Zhi; Liu, Yi; Gao, Ji-Xing; Wang, Chang-Feng; Wang, Bin; Tan, Yu-Hui; Wen, He-Rui
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 66
• Pages of publication: 41369
• a: 22.958 ± 0.002 Å
• b: 7.0548 ± 0.0006 Å
• c: 19.5831 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3171.8 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No