Crystallography Open Database

Information card for entry 4003598

Preview

Structure parameters

Formula	C40 H22 F8 O6
Calculated formula	C40 H22 F8 O6
SMILES	c1c(c(cc(c1C#Cc1ccc(OC)cc1)C(=O)OCc1c(F)c(F)cc(F)c1F)C#Cc1ccc(OC)cc1)C(=O)OCc1c(F)c(F)cc(F)c1F
Title of publication	Side Chain Regioisomers that Dictate Optical Properties and Mechanofluorochromism through Crystal Packing
Authors of publication	Sharber, Seth A.; Thomas, Samuel W.
Journal of publication	Chemistry of Materials
Year of publication	2020
a	48.0806 ± 0.001 Å
b	4.7831 ± 0.0001 Å
c	28.6935 ± 0.0006 Å
α	90°
β	101.471 ± 0.001°
γ	90°
Cell volume	6467 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4003598.cif
253409	2020-06-25	cif/ Adding structures of 4003598 via cif-deposit CGI script.	4003598.cif