Crystallography Open Database

Information card for entry 4003599

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Structure parameters

Formula	C38 H18 F8 O4
Calculated formula	C38 H18 F8 O4
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	7.7154 ± 0.0007 Å
b	9.1759 ± 0.0008 Å
c	11.2358 ± 0.001 Å
α	101.159 ± 0.002°
β	96.904 ± 0.002°
γ	95.288 ± 0.002°
Cell volume	769.29 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
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.	4003599.cif
253410	2020-06-25	cif/ Adding structures of 4003599 via cif-deposit CGI script.	4003599.cif