Crystallography Open Database

Information card for entry 1516700

Preview

Coordinates	1516700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.5 H33 Cl2 N2 O4 S
Calculated formula	C28.5 H33 Cl2 N2 O4 S
Title of publication	Predicting Solar-Cell Dyes for Cosensitization
Authors of publication	Bayliss, Sam L.; Cole, Jacqueline M.; Waddell, Paul G.; McKechnie, Scott; Liu, Xiaogang
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2014
Journal volume	118
Journal issue	26
Pages of publication	14082
a	9.77 ± 0.004 Å
b	12.728 ± 0.005 Å
c	13.24 ± 0.005 Å
α	99.575 ± 0.003°
β	111.36 ± 0.002°
γ	105.87 ± 0.004°
Cell volume	1408.4 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516700.cif
119223	2014-07-05	cif/ Updating files of 1516695, 1516696, 1516697, 1516698, 1516699, 1516700, 1516701 Original log message: Adding full bibliography for 1516695--1516701.cif.	1516700.cif
117947	2014-06-22	cif/ Adding structures of 1516695, 1516696, 1516697, 1516698, 1516699, 1516700, 1516701 via cif-deposit CGI script.	1516700.cif