Crystallography Open Database

Information card for entry 1568253

Preview

Coordinates	1568253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H50 N2 Zn
Calculated formula	C34 H50 N2 Zn
SMILES	[Zn]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)CC1CCC1
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	15.0449 ± 0.0002 Å
b	16.2449 ± 0.0002 Å
c	26.5593 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6491.17 ± 0.14 Å³
Cell temperature	173 ± 0.14 K
Ambient diffraction temperature	173 ± 0.14 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
281370 (current)	2023-03-04	cif/ Updating files of 1568253, 1568254, 1568255, 1568256 Original log message: Adding full bibliography for 1568253--1568256.cif.	1568253.cif
280256	2023-01-10	cif/ Adding structures of 1568253, 1568254, 1568255, 1568256 via cif-deposit CGI script.	1568253.cif