Crystallography Open Database

Information card for entry 7231780

Preview

Coordinates	7231780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.5 H104 F1.5 I1.5 N4 O3.49 S0.5
Calculated formula	C50.501 H104 F1.503 I1.499 N4 O3.503 S0.501
Title of publication	Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts.
Authors of publication	Exner, Jessica; Eusterwiemann, Steffen; Janka, Oliver; Doerenkamp, Carsten; Massolle, Anja; Niehaus, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido; Eckert, Hellmut
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2018
Journal volume	20
Journal issue	46
Pages of publication	28979 - 28983
a	25.112 ± 0.002 Å
b	18.588 ± 0.002 Å
c	12.3475 ± 0.0013 Å
α	90°
β	95.627 ± 0.005°
γ	90°
Cell volume	5735.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.125
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1742
Weighted residual factors for all reflections included in the refinement	0.2049
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230928 (current)	2019-11-17	cif/ Updating files of 7231780, 7231781, 7231782, 7231783 Original log message: Adding full bibliography for 7231780--7231783.cif.	7231780.cif
211882	2018-11-10	cif/ Adding structures of 7231780, 7231781, 7231782, 7231783 via cif-deposit CGI script.	7231780.cif