Crystallography Open Database

Information card for entry 4029735

Preview

Coordinates	4029735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H36 N8 O13 Zn
Calculated formula	C54 H36 N8 O13 Zn
SMILES	[Zn]123(n4c5=C(c6ccc(=C(c7ccc(C(=c8ccc(C(=c4cc5)c4ccncc4)[n]18)c1ccncc1)n27)c1ccncc1)[n]36)c1ccncc1)[OH]CC.c1(c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
Title of publication	Versatile supramolecular reactivity of zinc-tetra(4-pyridyl)porphyrin in crystalline solids: Polymeric grids with zinc dichloride and hydrogen-bonded networks with mellitic acid.
Authors of publication	Lipstman, Sophia; Goldberg, Israel
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2009
Journal volume	5
Pages of publication	77
a	11.866 ± 0.0003 Å
b	13.8803 ± 0.0004 Å
c	20.4843 ± 0.0005 Å
α	78.2372 ± 0.0016°
β	78.1856 ± 0.0017°
γ	84.2881 ± 0.0008°
Cell volume	3227.13 ± 0.15 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0924
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1672
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
178476 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029735.cif
120260	2014-07-14	cif/ Adding structures of 4029735 via cif-deposit CGI script.	4029735.cif