Crystallography Open Database

Information card for entry 7117050

Preview

Coordinates	7117050.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	porphycene
Chemical name	2,3,6,7,12,13,16,17-octa(methylthio)porphycene
Formula	C28 H28 N4 O S8
Calculated formula	C28 H28 N4 O S8
SMILES	S(c1c2[nH]c(C=Cc3nc(=c4[nH]c(=CC=c5nc2c(SC)c5SC)c(SC)c4SC)c(SC)c3SC)c1SC)C
Title of publication	Beta-Octakis(methylthio)porphycenes: synthesis, characterisation and third order nonlinear optical studies
Authors of publication	Anup Rana; Sangsu Lee; Dongho Kim; Pradeepta K. Panda
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	7705
a	8.8402 ± 0.0017 Å
b	14.927 ± 0.003 Å
c	23.777 ± 0.005 Å
α	90°
β	96.92 ± 0.02°
γ	90°
Cell volume	3114.7 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1676
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
180284 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/70.	7117050.cif
135342	2015-04-23	cif/ Adding structures of 7117050, 7117051 via cif-deposit CGI script.	7117050.cif