Crystallography Open Database

Information card for entry 4126313

Preview

Coordinates	4126313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Cl4 I2 N2 Np O2
Calculated formula	C10 H10 Cl4 I2 N2 Np O2
SMILES	c1cc(I)cc[nH+]1.O=[Np](=O)(Cl)(Cl)(Cl)Cl.c1cc(cc[nH+]1)I
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	16.3553 ± 0.0008 Å
b	8.668 ± 0.0004 Å
c	6.9455 ± 0.0003 Å
α	90°
β	102.394 ± 0.001°
γ	90°
Cell volume	961.7 ± 0.08 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	0.043
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4126313.cif