Crystallography Open Database

Information card for entry 4516856

Preview

Coordinates	4516856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 I2 N4 O2 Pd
Calculated formula	C23 H24 I2 N4 O2 Pd
SMILES	[Pd]1(I)(I)=C2N(C=CN2CCOc2ccccc2)CN2C=1N(C=C2)CCOc1ccccc1
Title of publication	From Imidazole toward Imidazolium Salts and N-Heterocyclic Carbene Ligands: Electronic and Geometrical Redistribution.
Authors of publication	Vellé, Alba; Cebollada, Andrea; Macías, Ramón; Iglesias, Manuel; Gil-Moles, María; Sanz Miguel, Pablo J.
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	4
Pages of publication	1392 - 1399
a	9.9925 ± 0.0006 Å
b	17.2375 ± 0.001 Å
c	14.6398 ± 0.0008 Å
α	90°
β	94.895 ± 0.001°
γ	90°
Cell volume	2512.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0398
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
239595 (current)	2019-11-24	cif/ Adding structures of 4516856 via cif-deposit CGI script.	4516856.cif