Crystallography Open Database

Information card for entry 7117246

Preview

Coordinates	7117246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 Cl2 N3 Pd
Calculated formula	C22 H21 Cl2 N3 Pd
SMILES	[Pd](Cl)(Cl)([n]1ccccc1)=C1N(C=CN1Cc1ccccc1)Cc1ccccc1
Title of publication	Two-step solid-state synthesis of PEPPSI-type compounds
Authors of publication	Christopher J. Adams; Matteo Lusi; Emily M. Mutambi; A. Guy Orpen
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	9632
a	9.0414 ± 0.0005 Å
b	25.274 ± 0.0013 Å
c	10.5618 ± 0.0005 Å
α	90°
β	120.856 ± 0.003°
γ	90°
Cell volume	2071.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.049
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117246.cif
137605	2015-06-01	cif/ Adding structures of 7117240, 7117241, 7117242, 7117243, 7117244, 7117245, 7117246, 7117247, 7117248, 7117249, 7117250 via cif-deposit CGI script.	7117246.cif