Crystallography Open Database

Information card for entry 7127718

Preview

Coordinates	7127718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 Cl O P
Calculated formula	C24 H28 Cl O P
SMILES	P(=O)(c1c2cc(c3ccc(Cl)cc3)ccc2ccc1)(C(C)(C)C)C(C)(C)C
Title of publication	Copper-catalyzed arylation of polycyclic aromatic hydrocarbons by the P[double bond, length as m-dash]O group.
Authors of publication	Niu, Yuan; Qi, Zhichao; Lou, Qinxin; Bai, Pengbo; Yang, Shangdong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	93
Pages of publication	14721 - 14724
a	11.7689 ± 0.0004 Å
b	15.1355 ± 0.0006 Å
c	13.096 ± 0.0005 Å
α	90°
β	111.37 ± 0.004°
γ	90°
Cell volume	2172.38 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
260457 (current)	2021-01-04	cif/ Adding structures of 7127718 via cif-deposit CGI script.	7127718.cif