Crystallography Open Database

Information card for entry 4518231

Preview

Coordinates	4518231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 Cu I N4 P
Calculated formula	C29 H31 Cu I N4 P
SMILES	c1([P]([Cu]2(I)[n]3n(c(cc3C)C)Cn3[n]2c(C)cc3C)(c2ccccc2)c2ccccc2)ccccc1
Title of publication	Water-Compatible Synthesis of 1,2,3-Triazoles under Ultrasonic Conditions by a Cu(I) Complex-Mediated Click Reaction.
Authors of publication	Castillo, Juan-Carlos; Bravo, Nestor-Fabian; Tamayo, Lenka-Victoria; Mestizo, Paula-Daniela; Hurtado, John; Macías, Mario; Portilla, Jaime
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	46
Pages of publication	30148 - 30159
a	10.7747 ± 0.0008 Å
b	15.4475 ± 0.001 Å
c	19.6421 ± 0.0012 Å
α	109.743 ± 0.006°
β	99.759 ± 0.005°
γ	103.575 ± 0.006°
Cell volume	2878.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
259507 (current)	2020-12-04	cif/ Updating files of 4518230, 4518231 Original log message: Adding full bibliography for 4518230--4518231.cif.	4518231.cif
259116	2020-11-13	cif/ Adding structures of 4518231 via cif-deposit CGI script.	4518231.cif