Crystallography Open Database

Information card for entry 4087942

Preview

Coordinates	4087942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H31 Cl5 N2 P2 Pd
Calculated formula	C38 H31 Cl5 N2 P2 Pd
SMILES	c1(ccccc1)[P]1(c2ccccc2)c2ccccc2NC2=[Pd]1(Cl)[P](c1c(cccc1)N2)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.[Cl-]
Title of publication	The Chemistry of ortho-(Diarylphosphino)aryl Isocyanides
Authors of publication	Zhang, Lujun; Yu, Wenfei; Liu, Changchun; Xu, Youzhi; Duan, Zheng; Mathey, Francois
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	24
Pages of publication	5697
a	10.7584 ± 0.0002 Å
b	16.6336 ± 0.0003 Å
c	21.6767 ± 0.0003 Å
α	90°
β	103.161 ± 0.0018°
γ	90°
Cell volume	3777.18 ± 0.11 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 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	0.0622
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
237147 (current)	2019-11-24	cif/ Adding structures of 4087942 via cif-deposit CGI script.	4087942.cif