Crystallography Open Database

Information card for entry 4032643

Preview

Coordinates	4032643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 F28
Calculated formula	C42 F28
SMILES	Fc1c(F)c(F)c(F)c(F)c1c1c2c(c(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c13)c(c1c(F)c(F)c(F)c(F)c1c2c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Perfluorinated and Half-Fluorinated Rubrenes: Synthesis and Crystal Packing Arrangements.
Authors of publication	Sakamoto, Youichi; Suzuki, Toshiyasu
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	15
Pages of publication	8111 - 8116
a	16.635 ± 0.002 Å
b	11.1334 ± 0.0014 Å
c	19.245 ± 0.003 Å
α	90°
β	90.581 ± 0.003°
γ	90°
Cell volume	3564.1 ± 0.8 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.29
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200704 (current)	2017-09-12	cif/ Updating files of 4032643, 4032644 Original log message: Adding full bibliography for 4032643--4032644.cif.	4032643.cif
198762	2017-07-18	cif/ Adding structures of 4032643 via cif-deposit CGI script.	4032643.cif