Crystallography Open Database

Information card for entry 4117294

Preview

Coordinates	4117294.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,6,11,16-Tetrakis[2-(acethylthioethyl)phenyl]porphyrine
Formula	C62 H57 N5 O4 S4
Calculated formula	C60.5 H57 N4.25 O4 S4
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	17.1599 ± 0.0008 Å
b	17.1599 ± 0.0008 Å
c	9.3979 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2767.3 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4117294.cif
74363	2013-02-26	cif/ Adding structures of 4117294 via cif-deposit CGI script.	4117294.cif