Crystallography Open Database

Information card for entry 1568437

Preview

Coordinates	1568437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H114 Al Cu N6 Si2
Calculated formula	C74 H114 Al Cu N6 Si2
SMILES	[Cu](=C1N(C(C)C)C(C)=C(N1C(C)C)C)=C1N(C(C)C)C(C)=C(N1C(C)C)C.[Si]1(N([Al](N([Si](CC1)(C)C)c1c(cccc1C(C)C)C(C)C)(C#Cc1c(cc(cc1C)C)C)/C=C/c1c(cc(cc1C)C)C)c1c(cccc1C(C)C)C(C)C)(C)C
Title of publication	Structural snapshots of an Al-Cu bond-mediated transformation of terminal acetylenes.
Authors of publication	Liu, Han-Ying; Neale, Samuel E.; Hill, Michael S.; Mahon, Mary F.; McMullin, Claire L.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	11
Pages of publication	2866 - 2876
a	13.5126 ± 0.0001 Å
b	23.3252 ± 0.0001 Å
c	23.6673 ± 0.0002 Å
α	90°
β	105.075 ± 0.001°
γ	90°
Cell volume	7202.84 ± 0.09 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	6
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	0.0495
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
282290 (current)	2023-04-04	cif/ Updating files of 1568428, 1568429, 1568430, 1568431, 1568432, 1568433, 1568434, 1568435, 1568436, 1568437, 1568438 Original log message: Adding full bibliography for 1568428--1568438.cif.	1568437.cif
280959	2023-02-20	cif/ Adding structures of 1568428, 1568429, 1568430, 1568431, 1568432, 1568433, 1568434, 1568435, 1568436, 1568437, 1568438 via cif-deposit CGI script.	1568437.cif