Crystallography Open Database

Information card for entry 4126316

Preview

Coordinates	4126316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Br2 Cl4 N2 O2 Pu
Calculated formula	C10 H10 Br2 Cl4 N2 O2 Pu
SMILES	c1cc(cc[nH+]1)Br.O=[Pu](Cl)(Cl)(=O)(Cl)Cl.c1cc(cc[nH+]1)Br
Title of publication	Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly.
Authors of publication	Surbella, Robert G.; Ducati, Lucas Colucci; Pellegrini, Kristi L.; McNamara, Bruce K.; Autschbach, Jochen; Schwantes, Jon Michael; Cahill, Christopher L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	16.1488 ± 0.0009 Å
b	8.734 ± 0.0005 Å
c	6.7757 ± 0.0004 Å
α	90°
β	101.912 ± 0.002°
γ	90°
Cell volume	935.09 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0176
Residual factor for significantly intense reflections	0.0176
Weighted residual factors for significantly intense reflections	0.0423
Weighted residual factors for all reflections included in the refinement	0.0423
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199346 (current)	2017-07-27	cif/ Adding structures of 4126309, 4126310, 4126311, 4126312, 4126313, 4126314, 4126315, 4126316, 4126317, 4126318, 4126319, 4126320 via cif-deposit CGI script.	4126316.cif