Crystallography Open Database

Information card for entry 1513343

Preview

Coordinates	1513343.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7,7,8,8,9,9-hexafluoro-3a,3a1,4-trimethyl-2,5-diphenyl- 3a,3a1,4,7,8,9-hexahydro-3-thia-4-azacyclopenta[a]acenaphthylene
Formula	C28 H21 F6 N S
Calculated formula	C28 H21 F6 N S
Title of publication	Investigation on CD Inversion at Visible Region Caused by a Tilt of the π-Conjugated Substituent: Theoretical and Experimental Approaches by Using an Asymmetric Framework of Diarylethene Annulated Isomer.
Authors of publication	Hirose, Takashi; Inoue, Yuki; Hasegawa, Jun-Ya; Higashiguchi, Kenji; Matsuda, Kenji
Journal of publication	The journal of physical chemistry. A
Year of publication	2014
Journal volume	118
Journal issue	6
Pages of publication	1084 - 1093
a	22.064 ± 0.003 Å
b	10.5914 ± 0.0013 Å
c	22.751 ± 0.003 Å
α	90°
β	118.669 ± 0.002°
γ	90°
Cell volume	4664.9 ± 1.1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.163
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513343.cif
104073	2014-03-10	cif/ Adding structures of 1513343 via cif-deposit CGI script.	1513343.cif