Crystallography Open Database

Information card for entry 4505731

Preview

Coordinates	4505731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H43 K4 N5 O15 Pd
Calculated formula	C48 H36 K4 N4 O14 Pd
SMILES	C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Pd]([n]45)(n23)n67)c1ccc(C(=O)[O-])cc1)c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-].[K+].[K+].O.O.O.[K+].[K+].O.O.O
Title of publication	Crystal Engineering of “Porphyrin Sieves” Based on Coordination Polymers of Pd- and Pt-tetra(4-carboxyphenyl)porphyrin
Authors of publication	Shmilovits, Michaela; Diskin-Posner, Yael; Vinodu, Mikki; Goldberg, Israel
Journal of publication	Crystal Growth & Design
Year of publication	2003
Journal volume	3
Journal issue	5
Pages of publication	855
a	26.021 ± 0.0004 Å
b	25.774 ± 0.0004 Å
c	8.346 ± 0.0001 Å
α	90°
β	98.301 ± 0.0008°
γ	90°
Cell volume	5538.73 ± 0.14 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
179593 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57.	4505731.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505731.cif
53723	2012-04-20	cif/ Adding structures of 4505731, 4505732, 4505733, 4505734, 4505735 via cif-deposit CGI script.	4505731.cif