Crystallography Open Database

Information card for entry 4112741

Preview

Coordinates	4112741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 B N7 O S Zn
Calculated formula	C36 H34 B N7 O S Zn
SMILES	[Zn]123([n]4n(c(cc4c4ccccc4)C)[BH](n4[n]1c(c1ccccc1)cc4C)n1[n]2c(c2ccccc2)cc1C)[S]=c1n(cccc1O3)C
Title of publication	New Beginnings for Matrix Metalloproteinase Inhibitors: Identification of High-Affinity Zinc-Binding Groups
Authors of publication	David T. Puerta; Jana A. Lewis; Seth M. Cohen
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8388 - 8389
a	12.2734 ± 0.001 Å
b	12.3288 ± 0.001 Å
c	25.6 ± 0.002 Å
α	91.116 ± 0.001°
β	101.014 ± 0.001°
γ	118.295 ± 0.001°
Cell volume	3320.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.1864
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178898 (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 4/11/27.	4112741.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112741.cif
65154	2012-09-05	cif/ Adding structures of 4112741 via cif-deposit CGI script.	4112741.cif