Crystallography Open Database

Information card for entry 1558744

Preview

Coordinates	1558744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N2 O2 S
Calculated formula	C18 H18 N2 O2 S
SMILES	s1c(/C=C(/C(=O)O)C#N)ccc1c1ccc(N(CC)CC)cc1
Title of publication	Excited State Electron Transfer from Donor−π System‒Acceptor Dyes to ZnO Nanocrystals
Authors of publication	Swedin, Rachel; Badgurjar, Deepak; Healy, Andrew; Harkins, Robin; Oehrlein, Amanda; Greenlund, Lindsey; Alshebber, Mohammed; Ripp, Nathan; Anderson, Nathaniel T.; Honzay, Benjamin R.; Pappenfus, Ted M.; Janzen, Daron E.; Blank, David A.; Gladfelter, Wayne L.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
Journal volume	124
Journal issue	28
Pages of publication	15565 - 15573
a	9.4551 ± 0.0013 Å
b	12.9619 ± 0.0018 Å
c	13.7159 ± 0.0019 Å
α	90°
β	106.971 ± 0.008°
γ	90°
Cell volume	1607.8 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257153 (current)	2020-10-04	cif/ Updating files of 1558744, 1558745 Original log message: Adding full bibliography for 1558744--1558745.cif.	1558744.cif
254753	2020-08-04	cif/ Adding structures of 1558744 via cif-deposit CGI script.	1558744.cif