Crystallography Open Database

Information card for entry 4033743

Preview

Coordinates	4033743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H12 F4
Calculated formula	C26 H12 F4
SMILES	Fc1c(F)c(F)c(F)c2ccc3ccc4ccc5ccc6ccccc6c5c4c3c12
Title of publication	Preparation and Physicochemical Properties of [6]Helicenes Fluorinated at Terminal Rings.
Authors of publication	Církva, Vladimír; Jakubík, Pavel; Strašák, Tomáš; Hrbáč, Jan; Sýkora, Jan; Císařová, Ivana; Vacek, Jan; Žádný, Jaroslav; Storch, Jan
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	4
Pages of publication	1980 - 1993
a	7.6014 ± 0.0003 Å
b	11.0951 ± 0.0004 Å
c	21.1486 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1783.64 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for all reflections	0.1598
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	0.9294
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
222318 (current)	2019-11-04	cif/ Adding structures of 4033743 via cif-deposit CGI script.	4033743.cif