Crystallography Open Database

Information card for entry 7128153

Preview

Coordinates	7128153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 B N7 O2 S Zn
Calculated formula	C40 H38 B N7 O2 S Zn
Title of publication	<sup>19</sup>F-Tagged metal binding pharmacophores for NMR screening of metalloenzymes.
Authors of publication	Prosser, Kathleen E.; Kohlbrand, Alysia J.; Seo, Hyeonglim; Kalaj, Mark; Cohen, Seth M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	40
Pages of publication	4934 - 4937
a	12.5509 ± 0.0014 Å
b	12.1199 ± 0.0012 Å
c	23.821 ± 0.003 Å
α	90°
β	96.616 ± 0.004°
γ	90°
Cell volume	3599.4 ± 0.7 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
265882 (current)	2021-06-05	cif/ Updating files of 7128152, 7128153, 7128154 Original log message: Adding full bibliography for 7128152--7128154.cif.	7128153.cif
263989	2021-04-09	cif/ Adding structures of 7128152, 7128153, 7128154 via cif-deposit CGI script.	7128153.cif