Crystallography Open Database

Information card for entry 4002750

Preview

Coordinates	4002750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H16 F8
Calculated formula	C48 H16 F8
SMILES	c12ccccc1c1c3c(F)c(F)c(F)c(F)c3c3c4ccccc4c4c5c3c1c1c2c2c(c3c6c(c(c7c4cccc7)c5c13)c(F)c(F)c(F)c6F)cccc2
Title of publication	Altering the Polymorphic Accessibility of Polycyclic Aromatic Hydrocarbons with Fluorination
Authors of publication	Hiszpanski, Anna M.; Woll, Arthur R.; Kim, Bumjung; Nuckolls, Colin; Loo, Yueh-Lin
Journal of publication	Chemistry of Materials
Year of publication	2017
a	12.104 ± 0.004 Å
b	8.399 ± 0.002 Å
c	14.421 ± 0.004 Å
α	90°
β	90.288 ± 0.005°
γ	90°
Cell volume	1466 ± 0.7 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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