Crystallography Open Database

Information card for entry 1573070

Preview

Coordinates	1573070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H58 N4 Zn2
Calculated formula	C46 H58 N4 Zn2
SMILES	[Zn]1(N(c2c(C)cc(cc2C)C)C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)[Zn]1N(c2c(cc(cc2C)C)C)C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C
Title of publication	Zinc borylation and reduction by a diborane(4) species <i>via</i> B-O bond formation.
Authors of publication	Griffin, Liam P.; Aldridge, Simon
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	46
Pages of publication	19577 - 19582
a	21.7767 ± 0.0002 Å
b	10.9167 ± 0.0001 Å
c	36.1028 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	8582.71 ± 0.15 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0918
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.1783
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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
296411 (current)	2024-12-06	cif/ Updating files of 1573067, 1573068, 1573069, 1573070, 1573071 Original log message: Adding full bibliography for 1573067--1573071.cif.	1573070.cif
295783	2024-11-06	cif/ Adding structures of 1573067, 1573068, 1573069, 1573070, 1573071 via cif-deposit CGI script.	1573070.cif