Crystallography Open Database

Information card for entry 1568254

Preview

Coordinates	1568254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H48 N2 Zn
Calculated formula	C33 H48 N2 Zn
Title of publication	Understanding the role of ring strain in β-alkyl migration at Mg and Zn centres.
Authors of publication	Parr, Joseph M.; Phanopoulos, Andreas; Vickneswaran, Aaranjah; Crimmin, Mark R.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	6
Pages of publication	1590 - 1597
a	10.7471 ± 0.0007 Å
b	21.2654 ± 0.0008 Å
c	13.8275 ± 0.0007 Å
α	90°
β	93.143 ± 0.004°
γ	90°
Cell volume	3155.4 ± 0.3 Å³
Cell temperature	173.05 ± 0.1 K
Ambient diffraction temperature	173.05 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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

Version history

Revision	Date	Message	Files
281370 (current)	2023-03-04	cif/ Updating files of 1568253, 1568254, 1568255, 1568256 Original log message: Adding full bibliography for 1568253--1568256.cif.	1568254.cif
280256	2023-01-10	cif/ Adding structures of 1568253, 1568254, 1568255, 1568256 via cif-deposit CGI script.	1568254.cif