Crystallography Open Database

Information card for entry 1572339

Preview

Coordinates	1572339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H82 K2 O8 Zn2
Calculated formula	C52 H82 K2 O8 Zn2
SMILES	[Zn]12([O]([K]([O]1C(C)(C)C)([O]1CCCC1)[O]1CCCC1)(C(C)(C)C)[Zn]1([O]2([K]([O]1C(C)(C)C)([O]1CCCC1)[O]1CCCC1)C(C)(C)C)c1cc2c(cc1)cccc2)c1cc2c(cc1)cccc2
Title of publication	Combining two relatively weak bases (Zn(TMP)<sub>2</sub> and KO<i>t</i>Bu) for the regioselective metalation of non-activated arenes and heteroarenes.
Authors of publication	Judge, Neil R.; Hevia, Eva
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	36
Pages of publication	14757 - 14765
a	18.2697 ± 0.0003 Å
b	17.0018 ± 0.0003 Å
c	20.8902 ± 0.0003 Å
α	90°
β	112.777 ± 0.0018°
γ	90°
Cell volume	5982.85 ± 0.19 Å³
Cell temperature	173.01 ± 0.1 K
Ambient diffraction temperature	173.01 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1977
Weighted residual factors for all reflections included in the refinement	0.2066
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295180 (current)	2024-10-06	cif/ Updating files of 1572338, 1572339, 1572340, 1572341, 1572342 Original log message: Adding full bibliography for 1572338--1572342.cif.	1572339.cif
294101	2024-08-14	cif/ Adding structures of 1572338, 1572339, 1572340, 1572341, 1572342 via cif-deposit CGI script.	1572339.cif