Crystallography Open Database

Information card for entry 4087486

Preview

Coordinates	4087486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H37 Cl2 N O3 Pd
Calculated formula	C28 H37 Cl2 N O3 Pd
SMILES	[Pd]1(Cl)(Cl)[OH]C(C(=[N]1c1c(cc(cc1C)C)C(c1ccccc1)c1ccccc1)C)(C)C.OC.OC
Title of publication	Aerobic and Efficient Direct Arylation of Five-Membered Heteroarenes and Their Benzocondensed Derivatives with Aryl Bromides by Bulky α-Hydroxyimine Palladium Complexes
Authors of publication	Luo, Bao-Tian; Liu, Huan; Lin, Zhi-Jie; Jiang, Jingxing; Shen, Dong-Sheng; Liu, Rui-Zhi; Ke, Zhuofeng; Liu, Feng-Shou
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	4881
a	9.5147 ± 0.001 Å
b	23.218 ± 0.002 Å
c	13.0086 ± 0.0013 Å
α	90°
β	100.058 ± 0.002°
γ	90°
Cell volume	2829.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
236819 (current)	2019-11-24	cif/ Adding structures of 4087486, 4087487, 4087488, 4087489, 4087490 via cif-deposit CGI script.	4087486.cif