Crystallography Open Database

Information card for entry 7106126

Preview

Coordinates	7106126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 Cl N2 O Pd
Calculated formula	C14 H17 Cl N2 O Pd
SMILES	[Pd]1(Cl)([NH2]C(C)c2c1cc(OC)cc2)[n]1ccccc1
Title of publication	One of the most complex small molecule structures ever reported: 16 independent molecules in the asymmetric unit for an ortho-palladated primary amine
Authors of publication	Beatrice Braun Irmgard Kalf Ulli Englert
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	3846
a	19.2521 ± 0.0011 Å
b	35.962 ± 0.002 Å
c	18.2585 ± 0.001 Å
α	90°
β	109.193 ± 0.002°
γ	90°
Cell volume	11938.5 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1036
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1498
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
180165 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/61.	7106126.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7106126.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106126.cif
16300	2011-03-23	../uploads/cif-deposit/cod/cif Adding structures of 7106126, 7106127, 7106128 via cif-deposit CGI script.	7106126.cif