Information card for entry 7228981

Structure parameters

• Formula: C17 H22 Fe N4 O2
• Calculated formula: C17 H22 Fe N4 O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49C(=O)O)[cH]1[cH]5[cH]6[cH]8[cH]71.N12CN3CN(C1)CN(C2)C3
• 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: 19.883 ± 0.002 Å
• b: 7.1179 ± 0.0007 Å
• c: 23.095 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3268.5 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2015
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No