Crystallography Open Database

Information card for entry 1572665

Preview

Coordinates	1572665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H61 Cu N2 O2
Calculated formula	C77 H61 Cu N2 O2
SMILES	[Cu](C#Cc1ccccc1)=C1N(c2c(cc(OC)cc2C(c2ccccc2)c2ccccc2)C(c2ccccc2)c2ccccc2)C=CN1c1c(cc(OC)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
Title of publication	Direct observation of β-alkynyl eliminations from unstrained propargylic alkoxide Cu(i) complexes by C-C bond cleavage.
Authors of publication	Tran, Ba L.; Fuller, 3rd, Jack T; Erickson, Jeremy D.; Ginovska, Bojana; Raugei, Simone
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	42
Pages of publication	17481 - 17489
a	33.633 ± 0.003 Å
b	12.0225 ± 0.0012 Å
c	14.4644 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	5848.7 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296386 (current)	2024-12-06	cif/ Updating files of 1572662, 1572663, 1572664, 1572665, 1572666, 1572667, 1572668, 1572669, 1572670, 1572671, 1572672 Original log message: Adding full bibliography for 1572662--1572672.cif.	1572665.cif
294856	2024-09-24	cif/ Adding structures of 1572662, 1572663, 1572664, 1572665, 1572666, 1572667, 1572668, 1572669, 1572670, 1572671, 1572672 via cif-deposit CGI script.	1572665.cif