Crystallography Open Database

Information card for entry 7221534

Preview

Coordinates	7221534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H28 N12 O16 S2 U2
Calculated formula	C48 H28 N12 O16 S2 U2
SMILES	c1([n]2[U]3(=O)(OC(=O)c4sc(cc4)C(=O)O[U]4([n]5c(c6ccccn6)nc(c6ccccn6)nc5c5[n]4cccc5)(=O)(=O)OC(=O)c4sc(cc4)C(=O)O3)([n]3c(c2nc(n1)c1ccccn1)cccc3)=O)c1ccccn1.O.O.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	9.314 ± 0.004 Å
b	10.897 ± 0.005 Å
c	14.017 ± 0.006 Å
α	67.557 ± 0.006°
β	77.931 ± 0.007°
γ	85.379 ± 0.007°
Cell volume	1285.8 ± 1 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	0.0529
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0681
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	7221534.cif
152017	2015-07-14	cif/ Adding structures of 7221528, 7221529, 7221530, 7221531, 7221532, 7221533, 7221534 via cif-deposit CGI script.	7221534.cif