Crystallography Open Database

Information card for entry 1557142

Preview

Coordinates	1557142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Cl N3 O Pd
Calculated formula	C18 H20 Cl N3 O Pd
SMILES	c1ccc2c(ccc3c2[n]1[Pd]1(CC(C(=O)N31)(CC)CC)[N]#CC)Cl
Title of publication	Photoexcited Pd(ii) auxiliaries enable light-induced control in C(sp3)‒H bond functionalisation
Authors of publication	Czyz, Milena L.; Weragoda, Geethika K.; Horngren, Tyra H.; Connell, Timothy U.; Gomez, Daniel; O'Hair, Richard A. J.; Polyzos, Anastasios
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	9
Pages of publication	2455 - 2463
a	7.5074 ± 0.0004 Å
b	11.2005 ± 0.0006 Å
c	11.2581 ± 0.0005 Å
α	70.42 ± 0.004°
β	78.131 ± 0.004°
γ	84.462 ± 0.004°
Cell volume	872.46 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	99.95 ± 0.15 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	0.0686
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
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
257367 (current)	2020-10-06	cif/ Updating files of 1557142 Original log message: Adding full bibliography for 1557142.cif.	1557142.cif
250240	2020-04-05	cif/ Updating files of 1557142 Original log message: Adding full bibliography for 1557142.cif.	1557142.cif
247173	2020-01-24	cif/ Adding structures of 1557142 via cif-deposit CGI script.	1557142.cif