Crystallography Open Database

Information card for entry 7128154

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Structure parameters

Formula	C37 H33 B F3 N7 O2 S Zn
Calculated formula	C37 H33 B F3 N7 O2 S Zn
SMILES	[BH]12n3c(C)cc(c4ccccc4)[n]3[Zn]([n]3c(cc(C)n13)c1ccccc1)([n]1c(cc(C)n21)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
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	33.345 ± 0.004 Å
b	33.345 ± 0.004 Å
c	17.251 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	16611 ± 4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7128154.cif
265882	2021-06-05	cif/ Updating files of 7128152, 7128153, 7128154 Original log message: Adding full bibliography for 7128152--7128154.cif.	7128154.cif
263989	2021-04-09	cif/ Adding structures of 7128152, 7128153, 7128154 via cif-deposit CGI script.	7128154.cif