Crystallography Open Database

Information card for entry 1503826

Preview

Coordinates	1503826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C140.64 H73.28 N4 O
Calculated formula	C140.64 H73.28 N4 O
SMILES	C1CCCCC1.C1CCCCC1.O1C23C4=C5C6=C2C2(c7ccc(N(c8ccccc8)c8ccccc8)cc7)c7c8C13c1c3c8c8c9c7c7c2c2C6(c6ccc(N(c%10ccccc%10)c%10ccccc%10)cc6)c6c%10C5(c5ccc(N(c%11ccccc%11)c%11ccccc%11)cc5)c5c%11C4(c4ccc(N(c%12ccccc%12)c%12ccccc%12)cc4)c1c1c4c3c3c8c8c9c9c7c7c2c6c2c6c%10c5c5c(c%10c4c3c3c4c%10c5c6c5c2c7c9c(c83)c45)c%111
Title of publication	Unexpected de-arylation of a pentaaryl fullerene.
Authors of publication	Clavaguera, Simon; Khan, Saeed I.; Rubin, Yves
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	1389 - 1391
a	46.5271 ± 0.0019 Å
b	46.5271 ± 0.0019 Å
c	26.061 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	48858 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1701
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1907
Weighted residual factors for all reflections included in the refinement	0.2154
Goodness-of-fit parameter for all reflections included in the refinement	0.832
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.	1503826.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503826.cif
39115	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503826 via cif-deposit CGI script.	1503826.cif