Crystallography Open Database

Information card for entry 1516701

Preview

Coordinates	1516701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H29 Cl N2 O5.125 S
Calculated formula	C31.5 H29 Cl N2 O5.13 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	8.027 ± 0.01 Å
b	11.283 ± 0.013 Å
c	17.69 ± 0.02 Å
α	92.665 ± 0.019°
β	102.552 ± 0.017°
γ	99.03 ± 0.02°
Cell volume	1539 ± 3 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	0.0824
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.1979
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	1516701.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.	1516701.cif
117947	2014-06-22	cif/ Adding structures of 1516695, 1516696, 1516697, 1516698, 1516699, 1516700, 1516701 via cif-deposit CGI script.	1516701.cif