Crystallography Open Database

Information card for entry 1503834

Preview

Coordinates	1503834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H14 N O2 S2 Y3
Calculated formula	C93 H14 N O2 S2 Y3
Title of publication	Syntheses and structures of phenyl-C81-butyric acid methyl esters (PCBMs) from M3N@C80.
Authors of publication	Shu, Chunying; Xu, Wei; Slebodnick, Carla; Champion, Hunter; Fu, Wujun; Reid, Jonathan E.; Azurmendi, Hugo; Wang, Chunru; Harich, Kim; Dorn, Harry C.; Gibson, Harry W.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1753 - 1756
a	14.6647 ± 0.0004 Å
b	20.7457 ± 0.0006 Å
c	15.9861 ± 0.0004 Å
α	90°
β	90.638 ± 0.003°
γ	90°
Cell volume	4863.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.127
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	0.83
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503834.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503834.cif
39123	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503834 via cif-deposit CGI script.	1503834.cif