Crystallography Open Database

Information card for entry 1548758

Preview

Coordinates	1548758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.5 H56 F4 N3 Zn
Calculated formula	C46.5 H56 F4 N3 Zn
SMILES	[Zn]12([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccccc1c1c(F)c(F)c(F)c(F)c21.CCCCCC.Cc1ccccc1
Title of publication	A combined experimental and computational study on the reaction of fluoroarenes with Mg-Mg, Mg-Zn, Mg-Al and Al-Zn bonds.
Authors of publication	Bakewell, Clare; Ward, Bryan J.; White, Andrew J. P.; Crimmin, Mark R.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	8
Pages of publication	2348 - 2356
a	15.6052 ± 0.0004 Å
b	24.2499 ± 0.0005 Å
c	23.5838 ± 0.0005 Å
α	90°
β	102.23 ± 0.002°
γ	90°
Cell volume	8722.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
228675 (current)	2019-11-17	cif/ Updating files of 1548752, 1548753, 1548754, 1548755, 1548756, 1548757, 1548758, 1548759, 1548760, 1548761, 1548762 Original log message: Adding full bibliography for 1548752--1548762.cif.	1548758.cif
205518	2018-01-24	cif/ Adding structures of 1548752, 1548753, 1548754, 1548755, 1548756, 1548757, 1548758, 1548759, 1548760, 1548761, 1548762 via cif-deposit CGI script.	1548758.cif