Crystallography Open Database

Information card for entry 4509848

Preview

Coordinates	4509848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H26 N2 O S
Calculated formula	C33 H26 N2 O S
SMILES	c1cccc2c3ccccc3n(c12)c1ccc2c3ccc(cc3n(c2c1)CCCC)c1ccc(C=O)s1
Title of publication	Organic Dyes Containing Carbazole as Donor and π-Linker: Optical, Electrochemical, and Photovoltaic Properties.
Authors of publication	Venkateswararao, A.; Thomas, K. R. Justin; Lee, Chuan-Pei; Li, Chun-Ting; Ho, Kuo-Chuan
Journal of publication	ACS applied materials & interfaces
Year of publication	2014
Journal volume	6
Journal issue	4
Pages of publication	2528 - 2539
a	16.9193 ± 0.0008 Å
b	10.2687 ± 0.0005 Å
c	14.6199 ± 0.0006 Å
α	90°
β	90.055 ± 0.002°
γ	90°
Cell volume	2540 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0762
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179634 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98.	4509848.cif
104080	2014-03-10	cif/ Adding structures of 4509848 via cif-deposit CGI script.	4509848.cif