Crystallography Open Database

Information card for entry 7109174

Preview

Coordinates	7109174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H68 N4 O4 Zn
Calculated formula	C68 H68 N4 O4 Zn
SMILES	c12=C(c3ccc4=C(c5ccc6C(=c7ccc8[n]7[Zn](n2c(=C8c2c(OCC)cccc2OCC)cc1)([n]34)n56)C#Cc1ccc(cc1)CCCCCC)c1c(OCC)cccc1OCC)C#Cc1ccc(cc1)CCCCCC
Title of publication	Dramatic enhancement of carrier mobility via effective secondary structural arrangement resulting from the substituents in a porphyrin transistor
Authors of publication	Seung Hyun Chae; Soojung Choi; Jicheol Shin; Youngmee Kim; Sung-Jin Kim; Dong Hoon Choi; SukJoong Lee
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	3994
a	10.2621 ± 0.0011 Å
b	23.923 ± 0.003 Å
c	11.125 ± 0.0012 Å
α	90°
β	90.8 ± 0.01°
γ	90°
Cell volume	2730.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1119
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	0.837
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
180195 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/91.	7109174.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7109174.cif
81895	2013-04-17	cif/ Adding structures of 7109173, 7109174 via cif-deposit CGI script.	7109174.cif