Crystallography Open Database

Information card for entry 7202136

7202135 << 7202136 >> 7202137

Preview

Coordinates	7202136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 Cl6 N2 O4 Pd
Calculated formula	C42 H38 Cl6 N2 O4 Pd
SMILES	[Pd]1(Cl)([n]2ccc(cc2Oc2c3cccc2Cc2cccc(c2O)Cc2cccc(c2Oc2[n]1ccc(c2)C)Cc1cccc(c1O)C3)C)Cl.ClCCl.ClCCl
Title of publication	Pyridoxycalix[4]arene palladium(II) complexes as tectons for self-inclusion polymers
Authors of publication	Mastalerz, Michael; Rivera, Hebert Jesus Estevez; Hüggenberg, Wiebke; Merz, Klaus; Oppel, Iris M.; Dyker, Gerald
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	9
Pages of publication	1120
a	12.118 ± 0.003 Å
b	23.052 ± 0.007 Å
c	14.59 ± 0.004 Å
α	90°
β	94.792 ± 0.013°
γ	90°
Cell volume	4061.4 ± 1.9 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1401
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
180352 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/21.	7202136.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202136.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202136.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7202136.cif