Crystallography Open Database

Information card for entry 4027352

Preview

Coordinates	4027352.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[5,10,15-tris(4-methoxycarbonylphenyl)-5-oxaporphyrinato]zinc(II)
Chemical name	[5,10,15-tris(4-methoxycarbonylphenyl)-5-oxaporphyrinato] (trifluoroacetato)zinc(II)
Formula	C50 H29 F3 N4 O9 Zn
Calculated formula	C50 H29 F3 N4 O9 Zn
SMILES	c12Oc3ccc4=C(c5ccc6=C(c7ccc8=C(c(cc1)n2[Zn](OC(=O)C(F)(F)F)([n]78)([n]56)[n]34)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC.Cc1ccccc1
Title of publication	Synthesis, Reactivity, and Spectroscopic Properties of meso-Triaryl-5-oxaporphyrins
Authors of publication	Kazuhisa Kakeya; Aya Nakagawa; Tadashi Mizutani; Yutaka Hitomi; Masahito Kodera
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6510 - 6519
a	21.2044 ± 0.0004 Å
b	10.4376 ± 0.0002 Å
c	21.7778 ± 0.0005 Å
α	90°
β	112.687 ± 0.001°
γ	90°
Cell volume	4446.99 ± 0.16 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 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	0.1405
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.2359
Weighted residual factors for all reflections included in the refinement	0.2791
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178452 (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 4/02/73.	4027352.cif
81434	2013-04-15	cif/ Adding structures of 4027352 via cif-deposit CGI script.	4027352.cif