Crystallography Open Database

Information card for entry 7247679

Preview

Coordinates	7247679.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Pentachloronitrobenzene
Formula	C6 Cl5 N O2
Calculated formula	C6 Cl4.9998 N1.0002 O2.0004
Title of publication	Dynamics and local ordering of pentachloronitrobenzene: a molecular-dynamics investigation.
Authors of publication	Gebbia, Jonathan F.; Aristizabal, Andrés Henao; Negrier, Philippe; Aguilà, David; Tamarit, Josep Lluis; Pardo, Luis Carlos
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	44
Pages of publication	30553 - 30562
a	8.716 ± 0.0012 Å
b	8.716 ± 0.0012 Å
c	10.946 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	720.15 ± 0.19 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.72931 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288902 (current)	2024-01-06	cif/ Updating files of 7247679, 7247680 Original log message: Adding full bibliography for 7247679--7247680.cif.	7247679.cif
287453	2023-11-07	cif/ Adding structures of 7247679, 7247680 via cif-deposit CGI script.	7247679.cif