Crystallography Open Database

Information card for entry 4027174

Preview

Coordinates	4027174.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 5
Chemical name	2,11-bis-(CC-C6H4-I-3),-3,6,7,10-tetra-OC6H13-triphenylene
Formula	C58 H66 I2 O4
Calculated formula	C58 H66 I2 O4
SMILES	c12c(c3c(c4c1cc(c(c4)OCCCCCC)C#Cc1cc(I)ccc1)cc(c(c3)OCCCCCC)OCCCCCC)cc(c(c2)C#Cc1cc(I)ccc1)OCCCCCC
Title of publication	Discotic Triphenylene Twins Linked through Thiophene Bridges: Controlling Nematic Behavior in an Intriguing Class of Functional Organic Materials
Authors of publication	Liang Zhang; David L. Hughes; Andrew N. Cammidge
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4288 - 4297
a	35.7085 ± 0.0018 Å
b	9.474 ± 0.0005 Å
c	32.0035 ± 0.0016 Å
α	90°
β	106.182 ± 0.004°
γ	90°
Cell volume	10397.9 ± 0.9 Å³
Cell temperature	140 ± 1 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1808
Residual factor for significantly intense reflections	0.1477
Weighted residual factors for significantly intense reflections	0.2102
Weighted residual factors for all reflections included in the refinement	0.2219
Goodness-of-fit parameter for all reflections included in the refinement	1.348
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027174.cif
81242	2013-04-14	cif/ Adding structures of 4027174 via cif-deposit CGI script.	4027174.cif