Crystallography Open Database

Information card for entry 4312207

Preview

Coordinates	4312207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H49 N11 O2 U
Calculated formula	C53 H49 N11 O2 U
SMILES	[U]123(=O)(=O)([N]4=Cc5n1c(cc5)C(C)(C)c1n2c(cc1)C=[N]3c1ccccc1N=Cc1[nH]c(cc1)C(C)(C)c1[nH]c(cc1)C=Nc1ccccc41)[n]1ccccc1.n1ccccc1.n1ccccc1
Title of publication	Uranyl Complexation by a Schiff-Base, Polypyrrolic Macrocycle
Authors of publication	Polly L. Arnold; Alexander J. Blake; Claire Wilson; Jason B. Love
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8206 - 8208
a	10.705 ± 0.002 Å
b	11.453 ± 0.002 Å
c	20.445 ± 0.004 Å
α	87.829 ± 0.003°
β	77.957 ± 0.003°
γ	74.044 ± 0.003°
Cell volume	2356.5 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1039
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	0.803
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
179161 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/22.	4312207.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312207.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312207.cif
3712	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312207 via cif-deposit CGI script.	4312207.cif