Crystallography Open Database

Information card for entry 4126315

Preview

Coordinates	4126315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Cl6 N2 O2 Pu
Calculated formula	C10 H10 Cl5.998 N2 O2 Pu
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	15.8025 ± 0.0011 Å
b	6.7045 ± 0.0005 Å
c	9.1106 ± 0.0006 Å
α	90°
β	105.384 ± 0.002°
γ	90°
Cell volume	930.66 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0412
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	Yes
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.	4126315.cif