Crystallography Open Database

Information card for entry 1568255

Preview

Coordinates	1568255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H90 N4 Zn2
Calculated formula	C62 H90 N4 Zn2
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	12.4022 ± 0.0004 Å
b	15.979 ± 0.0004 Å
c	31.6956 ± 0.0007 Å
α	83.997 ± 0.002°
β	83.924 ± 0.002°
γ	68.783 ± 0.002°
Cell volume	5807.7 ± 0.3 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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

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.	1568255.cif
280256	2023-01-10	cif/ Adding structures of 1568253, 1568254, 1568255, 1568256 via cif-deposit CGI script.	1568255.cif