Crystallography Open Database

Information card for entry 7109173

Preview

Coordinates	7109173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H76 N4 Zn
Calculated formula	C72 H76 N4 Zn
SMILES	[Zn]123n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)CCCCCC)cc2)C#Cc1ccc(cc1)CCCCCC)cc3)c1ccc(cc1)CCCCCC)cc6)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	10.725 ± 0.002 Å
b	15.113 ± 0.003 Å
c	35.434 ± 0.007 Å
α	90°
β	91.85 ± 0.03°
γ	90°
Cell volume	5740.4 ± 1.9 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
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	0.3002
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.1779
Weighted residual factors for all reflections included in the refinement	0.2344
Goodness-of-fit parameter for all reflections included in the refinement	0.74
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.	7109173.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7109173.cif
81895	2013-04-17	cif/ Adding structures of 7109173, 7109174 via cif-deposit CGI script.	7109173.cif