Crystallography Open Database

Information card for entry 7243345

Preview

Coordinates	7243345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H8 F2 O2
Calculated formula	C15 H8 F2 O2
SMILES	c1ccc(F)c2c1c(c1cccc(F)c1c2)C(=O)O
Title of publication	Effect of halogen substitution on energies and dynamics of reversible photomechanical crystals based on 9-anthracenecarboxylic acid
Authors of publication	Gately, Thomas J.; Sontising, Watit; Easley, Connor J.; Islam, Imadul; Al-Kaysi, Rabih O.; Beran, Gregory J. O.; Bardeen, Christopher J.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	34
Pages of publication	5931 - 5943
a	3.7462 ± 0.0011 Å
b	9.557 ± 0.003 Å
c	29.904 ± 0.008 Å
α	90°
β	90.357 ± 0.005°
γ	90°
Cell volume	1070.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0856
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
268687 (current)	2021-09-06	cif/ Updating files of 7243345, 7243346 Original log message: Adding full bibliography for 7243345--7243346.cif.	7243345.cif
267965	2021-08-06	cif/ Adding structures of 7243345, 7243346 via cif-deposit CGI script.	7243345.cif