Crystallography Open Database

Information card for entry 4312206

Preview

Coordinates	4312206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 N8 O3 U
Calculated formula	C42 H42 N8 O3 U
SMILES	[U]123(=O)(=O)([O]4CCCC4)[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
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	10.654 ± 0.003 Å
b	33.052 ± 0.011 Å
c	11.397 ± 0.004 Å
α	90°
β	109.18 ± 0.005°
γ	90°
Cell volume	3791 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.231
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.	4312206.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312206.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312206.cif
3711	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312206 via cif-deposit CGI script.	4312206.cif