Crystallography Open Database

Information card for entry 7112979

Preview

Coordinates	7112979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H15 N5 S6
Calculated formula	C81 H15 N5 S6
Title of publication	Unprecedented thermal rearrangement of push-pull-chromophore-[60]fullerene conjugates: formation of chiral 1,2,9,12-tetrakis-adducts.
Authors of publication	Yamada, Michio; Schweizer, W. Bernd; Schoenebeck, Franziska; Diederich, François
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	29
Pages of publication	5334 - 5336
a	13.0651 ± 0.0003 Å
b	13.571 ± 0.0003 Å
c	15.9971 ± 0.0005 Å
α	74.0161 ± 0.0011°
β	77.3303 ± 0.0012°
γ	75.1841 ± 0.0012°
Cell volume	2602.02 ± 0.12 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.1008
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.2109
Weighted residual factors for all reflections included in the refinement	0.2294
Goodness-of-fit parameter for all reflections included in the refinement	1.509
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112979.cif
112194	2014-04-30	cif/ Adding structures of 7112978, 7112979, 7112980 via cif-deposit CGI script.	7112979.cif