Crystallography Open Database

Information card for entry 4117293

Preview

Coordinates	4117293.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,10,15,20-Tetrakis[2-(acetylthiomethyl)phenyl]porphyrin
Formula	C56 H46 N4 O4 S4
Calculated formula	C56 H46 N4 O4 S4
SMILES	S(Cc1c(C2=c3[nH]c(=C(C4=NC(=C(c5[nH]c(cc5)C(=C5N=C2C=C5)c2c(cccc2)CSC(=O)C)c2c(cccc2)CSC(=O)C)C=C4)c2c(cccc2)CSC(=O)C)cc3)cccc1)C(=O)C
Title of publication	Platonic Hexahedron Composed of Six Organic Faces with an Inscribed Au Cluster
Authors of publication	Masanori Sakamoto; Daisuke Tanaka; Hironori Tsunoyama; Tatsuya Tsukuda; Yoshihiro Minagawa; Yutaka Majima; Toshiharu Teranishi
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	816 - 819
a	13.314 ± 0.0009 Å
b	26.852 ± 0.0016 Å
c	15.605 ± 0.0008 Å
α	90°
β	118.268 ± 0.004°
γ	90°
Cell volume	4913.6 ± 0.5 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1285
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.1973
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178943 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/72.	4117293.cif
74362	2013-02-26	cif/ Adding structures of 4117293 via cif-deposit CGI script.	4117293.cif