Crystallography Open Database

Information card for entry 1559991

Preview

Coordinates	1559991.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	FcNMe2SO3Heptene
Formula	C23 H35 Fe N O3 S
Calculated formula	C23 H35 Fe N O3 S
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[N+](CCCS(=O)(=O)[O-])(C)C)[cH]1[cH]5[cH]6[cH]7[c]81/C=C\CCCCC
Title of publication	Ferro-self-assembly: magnetic and electrochemical adaptation of a multiresponsive zwitterionic metalloamphiphile showing a shape-hysteresis effect.
Authors of publication	Bitter, Stefan; Schlötter, Moritz; Schilling, Markus; Krumova, Marina; Polarz, Sebastian; Winter, Rainer F.
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	1
Pages of publication	270 - 281
a	26.9077 ± 0.0006 Å
b	7.4341 ± 0.0003 Å
c	11.4663 ± 0.0016 Å
α	90°
β	100.496 ± 0.004°
γ	90°
Cell volume	2255.3 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0682
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
267044 (current)	2021-07-05	cif/ Updating files of 1559991 Original log message: Adding full bibliography for 1559991.cif.	1559991.cif
260844	2021-01-08	cif/ Adding structures of 1559991 via cif-deposit CGI script.	1559991.cif