Crystallography Open Database

Information card for entry 4121548

Preview

Coordinates	4121548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H46 B N8 O2 S Zn
Calculated formula	C49 H46 B N8 O2 S Zn
Title of publication	'Unconventional' coordination chemistry by metal chelating fragments in a metalloprotein active site.
Authors of publication	Martin, David P.; Blachly, Patrick G.; Marts, Amy R.; Woodruff, Tessa M.; de Oliveira, César A F; McCammon, J. Andrew; Tierney, David L.; Cohen, Seth M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	14
Pages of publication	5400 - 5406
a	9.5999 ± 0.0008 Å
b	13.3486 ± 0.001 Å
c	17.8637 ± 0.0015 Å
α	74.605 ± 0.004°
β	82.289 ± 0.005°
γ	89.169 ± 0.004°
Cell volume	2186.5 ± 0.3 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	0.0554
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
179017 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121548.cif
110337	2014-04-18	cif/ Updating files of 4121548 Original log message: Adding full bibliography for 4121548.cif.	4121548.cif
108553	2014-04-02	cif/ Adding structures of 4121548 via cif-deposit CGI script.	4121548.cif