Crystallography Open Database

Information card for entry 7231783

Preview

Coordinates	7231783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52.55 H108 F1.63 I1.46 N4 O3.63 S0.54
Calculated formula	C52.544 H108 F1.632 I1.456 N4 O3.632 S0.544
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	25.5688 ± 0.001 Å
b	18.6362 ± 0.0007 Å
c	12.5354 ± 0.0005 Å
α	90°
β	93.716 ± 0.002°
γ	90°
Cell volume	5960.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.064
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	7231783.cif
211882	2018-11-10	cif/ Adding structures of 7231780, 7231781, 7231782, 7231783 via cif-deposit CGI script.	7231783.cif