Crystallography Open Database

Information card for entry 4085720

Preview

Coordinates	4085720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H39 I N P Pd
Calculated formula	C22 H39 I N P Pd
SMILES	[Pd]12(I)[P](Cc3c2c(ccc3)C[N]1(CCC)CCC)(C(C)(C)C)C(C)(C)C
Title of publication	Aromatic PCN Palladium Pincer Complexes. Probing the Hemilability through Reactions with Nucleophiles
Authors of publication	Fleckhaus, André; Mousa, Abdelrazek H.; Lawal, Nasir Sallau; Kazemifar, Nitsa Kiriakidou; Wendt, Ola F.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	9
Pages of publication	1627
a	15.7626 ± 0.0005 Å
b	8.4662 ± 0.0003 Å
c	37.0054 ± 0.0009 Å
α	90°
β	91.874 ± 0.002°
γ	90°
Cell volume	4935.7 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
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	0.0818
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.264
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
140252 (current)	2015-07-05	cif/ Updating files of 4085715, 4085716, 4085717, 4085718, 4085719, 4085720 Original log message: Adding full bibliography for 4085715--4085720.cif.	4085720.cif
136337	2015-05-13	cif/ Adding structures of 4085715, 4085716, 4085717, 4085718, 4085719, 4085720 via cif-deposit CGI script.	4085720.cif