Crystallography Open Database

Information card for entry 4512580

Preview

Coordinates	4512580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H36 N2 O3 S2
Calculated formula	C41 H36 N2 O3 S2
SMILES	c1cccc2c1N(c1c(cccc1)S2)c1cc2C(c3cc(ccc3c2cc1)c1ccc(cc1)/C=C(/C(=O)O)C#N)(CC)CC.CS(C)=O
Title of publication	Fluorene-based sensitizers with a phenothiazine donor: effect of mode of donor tethering on the performance of dye-sensitized solar cells.
Authors of publication	Baheti, Abhishek; Justin Thomas, K. R.; Li, Chun-Ting; Lee, Chuan-Pei; Ho, Kuo-Chuan
Journal of publication	ACS applied materials & interfaces
Year of publication	2015
Journal volume	7
Journal issue	4
Pages of publication	2249 - 2262
a	9.4861 ± 0.0015 Å
b	13.822 ± 0.002 Å
c	14.253 ± 0.003 Å
α	100.383 ± 0.007°
β	90.419 ± 0.008°
γ	107.068 ± 0.006°
Cell volume	1753.6 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2062
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1901
Weighted residual factors for all reflections included in the refinement	0.2585
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
179672 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25.	4512580.cif
132743	2015-03-04	cif/ Updating files of 4512580 Original log message: Adding full bibliography for 4512580.cif.	4512580.cif
130336	2015-02-04	cif/ Adding structures of 4512580 via cif-deposit CGI script.	4512580.cif