Crystallography Open Database

Information card for entry 1572341

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Coordinates	1572341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H92 K2 N6 O4 Zn2
Calculated formula	C42 H92 K2 N6 O4 Zn2
Title of publication	Combining Two Relatively Weak Bases (Zn(TMP)2 and KOtBu) 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
a	10.92429 ± 0.00016 Å
b	11.04872 ± 0.00016 Å
c	13.15156 ± 0.00019 Å
α	112.469 ± 0.0014°
β	92.8879 ± 0.0012°
γ	107.798 ± 0.0013°
Cell volume	1371.22 ± 0.04 Å³
Cell temperature	173.01 ± 0.1 K
Ambient diffraction temperature	173.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0215
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0564
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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