Crystallography Open Database

Information card for entry 4115004

Preview

Coordinates	4115004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H74 N8 O8 Zn2
Calculated formula	C38 H74 N8 O10 Zn2
SMILES	C1C[NH]2[Zn]345([N]1(CCC[NH]3CC[NH]4CCC2)Cc1ccc(C[N]23CC[NH]4CCC[NH]6CC[NH](CCC2)[Zn]2346OC(=[O]2)C)cc1)OC(=[O]5)C.C(=O)(C)[O-].CO.C(=O)(C)[O-].CO
Title of publication	Structure and Dynamics of Metallomacrocycles: Recognition of Zinc Xylyl-Bicyclam by an HIV Coreceptor
Authors of publication	Xiangyang Liang; John A. Parkinson; Michael Weishäupl; Robert O. Gould; Stephen J. Paisey; Hye-seo Park; Tina M. Hunter; Claudia A. Blindauer; Simon Parsons; Peter J. Sadler
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9105 - 9112
a	9.6516 ± 0.0019 Å
b	10.089 ± 0.002 Å
c	14.429 ± 0.003 Å
α	105.741 ± 0.003°
β	101.629 ± 0.003°
γ	94.304 ± 0.004°
Cell volume	1312 ± 0.5 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	0.0593
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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
178921 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/50.	4115004.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115004.cif
68390	2012-10-26	cif/ Adding structures of 4115004 via cif-deposit CGI script.	4115004.cif