Crystallography Open Database

Information card for entry 7221530

Preview

Coordinates	7221530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H30 Br2 N12 O14 U2
Calculated formula	C52 H30 Br2 N12 O14 U2
SMILES	c12[n]3[U]4([n]5c(c3nc(c3ncccc3)n2)cccc5)(=O)(=O)(OC(=O)c2cc(Br)c(cc2)C(=O)O[U]23([n]5ccccc5c5[n]2c(nc(c2ncccc2)n5)c2[n]3cccc2)(=O)(=O)OC(=O)c2cc(Br)c(C(=O)O4)cc2)[n]2ccccc12.O.O
Title of publication	Synthetic, structural, and luminescence study of uranyl coordination polymers containing chelating terpyridine and trispyridyltriazine ligands
Authors of publication	Thangavelu, Sonia G.; Pope, Simon J. A.; Cahill, Christopher L.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	32
Pages of publication	6236
a	8.0743 ± 0.0009 Å
b	11.9715 ± 0.0014 Å
c	15.0411 ± 0.0017 Å
α	106.612 ± 0.001°
β	102.208 ± 0.001°
γ	100.75 ± 0.001°
Cell volume	1313.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
153131 (current)	2015-08-08	cif/ Updating files of 7221528, 7221529, 7221530, 7221531, 7221532, 7221533, 7221534 Original log message: Adding full bibliography for 7221528--7221534.cif.	7221530.cif
152017	2015-07-14	cif/ Adding structures of 7221528, 7221529, 7221530, 7221531, 7221532, 7221533, 7221534 via cif-deposit CGI script.	7221530.cif