Crystallography Open Database

Information card for entry 4085715

Preview

Coordinates	4085715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H31 Cl N P Pd
Calculated formula	C18 H31 Cl N P Pd
SMILES	c12c3cccc1C[N](C)(C)[Pd]2([P](C3)(C(C)(C)C)C(C)(C)C)Cl
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	14.067 ± 0.0005 Å
b	11.8937 ± 0.0004 Å
c	11.8433 ± 0.0004 Å
α	90°
β	95.715 ± 0.003°
γ	90°
Cell volume	1971.64 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.033
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0597
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
296814 (current)	2024-12-10	Changed data name '_diffrn_reflns_point_group_measured_fraction_ful' to '_diffrn_reflns_point_group_measured_fraction_full' in multiple entries.	4085715.cif
140252	2015-07-05	cif/ Updating files of 4085715, 4085716, 4085717, 4085718, 4085719, 4085720 Original log message: Adding full bibliography for 4085715--4085720.cif.	4085715.cif
136337	2015-05-13	cif/ Adding structures of 4085715, 4085716, 4085717, 4085718, 4085719, 4085720 via cif-deposit CGI script.	4085715.cif