Crystallography Open Database

Information card for entry 1503248

Preview

Coordinates	1503248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H8 F16
Calculated formula	C48 H8 F16
SMILES	Fc1cc(F)c2c3c4c(F)c(F)c(F)c(F)c4c4c5c(F)cc(F)cc5c5c6c4c3c3c(c4c(c7c8c(c(c9c(F)cc(F)cc59)c6c37)c(F)c(F)c(F)c8F)c(F)cc(F)c4)c2c1
Title of publication	Unusual molecular conformations in fluorinated, contorted hexabenzocoronenes.
Authors of publication	Loo, Yueh-Lin; Hiszpanski, Anna M.; Kim, Bumjung; Wei, Sujun; Chiu, Chien-Yang; Steigerwald, Michael L.; Nuckolls, Colin
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	21
Pages of publication	4840 - 4843
a	12.966 ± 0.005 Å
b	8.566 ± 0.003 Å
c	14.31 ± 0.005 Å
α	90°
β	90.27 ± 0.006°
γ	90°
Cell volume	1589.3 ± 1 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	0.1581
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503248.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503248.cif
37128	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503248, 1503249 via cif-deposit CGI script.	1503248.cif