Crystallography Open Database

Information card for entry 1572342

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Coordinates	1572342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H56 K2 O4 Zn
Calculated formula	C34 H56 K2 O4 Zn
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	15.08965 ± 0.00017 Å
b	26.6881 ± 0.0003 Å
c	18.63986 ± 0.00019 Å
α	90°
β	102.261 ± 0.001°
γ	90°
Cell volume	7335.32 ± 0.14 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
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	0.0691
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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