Crystallography Open Database

Information card for entry 4345163

Preview

Coordinates	4345163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H41 Cl2 I2 N5 Pd2
Calculated formula	C32 H41 Cl2 I2 N5 Pd2
SMILES	[Pd]123(=C4N(C=CN4c4c(cc(cc4C)C)C)Cc4[n+](nn(c14)c1c(cc(C)cc1C)C)C)[CH](C2)=[CH2]3.I[Pd]12(I)C[CH]1=[CH2]2.ClCCl
Title of publication	Bridged N-Heterocyclic/Mesoionic (NHC/MIC) Heterodicarbenes as Ligands for Transition Metal Complexes.
Authors of publication	Mendoza-Espinosa, Daniel; Alvarez-Hernández, Alejandro; Angeles-Beltrán, Deyanira; Negrón-Silva, Guillermo E; Suárez-Castillo, Oscar R; Vásquez-Pérez, José M
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	4
Pages of publication	2092 - 2099
a	21.6108 ± 0.0008 Å
b	13.2513 ± 0.0006 Å
c	26.3273 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	7539.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
193424 (current)	2017-03-04	cif/ Updating files of 4345162, 4345163 Original log message: Adding full bibliography for 4345162--4345163.cif.	4345163.cif
191773	2017-02-05	cif/ Adding structures of 4345162, 4345163 via cif-deposit CGI script.	4345163.cif