Crystallography Open Database

Information card for entry 1568433

Preview

Coordinates	1568433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H104 Al Cu N4 Si2
Calculated formula	C75 H104 Al Cu N4 Si2
SMILES	[Al]12(N(c3c(cccc3C(C)C)C(C)C)[Si](C)(C)CC[Si](N1c1c(cccc1C(C)C)C(C)C)(C)C)[C]([Cu](=C1N(C(C)C)C(=C(N1C(C)C)C)C)[C]2#Cc1c(cc(cc1C)C)C)#Cc1c(cc(cc1C)C)C.c1ccccc1.c1ccccc1
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	15.0236 ± 0.0001 Å
b	21.9618 ± 0.0001 Å
c	21.1294 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6971.55 ± 0.09 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	1568433.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.	1568433.cif