Crystallography Open Database

Information card for entry 7061096

Preview

Coordinates	7061096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H68 Cl4 N6 O P2 Pd
Calculated formula	C53 H68 Cl4 N6 O P2 Pd
SMILES	[Pd]([P](c1c(NC(=[NH+]C(C)C)NC(C)C)cccc1)(c1ccccc1)c1ccccc1)([P](c1c(NC(=[NH+]C(C)C)NC(C)C)cccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.[Cl-].[Cl-].O=C(C)C
Title of publication	Coordination behaviour of a hybrid phosphinoguanidine ligand
Authors of publication	Leitner, Zdeněk; Císařová, Ivana; Štěpnička, Petr
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	3
Pages of publication	1060 - 1071
a	21.5183 ± 0.0008 Å
b	14.4903 ± 0.0005 Å
c	19.5743 ± 0.0008 Å
α	90°
β	115.795 ± 0.001°
γ	90°
Cell volume	5495.2 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
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	0.0382
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
272748 (current)	2022-02-04	cif/ Updating files of 7061094, 7061095, 7061096, 7061097, 7061098, 7061099, 7061100, 7061101, 7061102, 7061103, 7061104 Original log message: Adding full bibliography for 7061094--7061104.cif.	7061096.cif
270995	2021-12-03	cif/ Adding structures of 7061094, 7061095, 7061096, 7061097, 7061098, 7061099, 7061100, 7061101, 7061102, 7061103, 7061104 via cif-deposit CGI script.	7061096.cif