Crystallography Open Database

Information card for entry 4519012

4519011 << 4519012 >> 4519013

Preview

Coordinates	4519012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 F6 Fe2 N O4 S2
Calculated formula	C32 H38 F6 Fe2 N O4 S2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CC(C)(C)C)[c]1([c]23[Fe]49%10%11%12%13%14([cH]2[cH]4[cH]9[cH]3%10)[c]2([cH]%11[cH]%12[cH]%14[cH]%132)CC(C)(C)C)[cH]5[cH]6[cH]7[cH]81.N(=S([O-])(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
Title of publication	Anion-Ordering Phase Transitions in Biferrocenium and Ferrocenium Salts with the Bis(trifluoromethanesulfonyl)amide Anion.
Authors of publication	Kimata, Hironori; Inagaki, Takashi; Mochida, Tomoyuki
Journal of publication	ACS omega
Year of publication	2021
Journal volume	6
Journal issue	32
Pages of publication	21139 - 21146
a	14.385 ± 0.003 Å
b	20.809 ± 0.005 Å
c	23.264 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6964 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268437 (current)	2021-09-03	cif/ Adding structures of 4519012 via cif-deposit CGI script.	4519012.cif