Crystallography Open Database

Information card for entry 7112978

Preview

Coordinates	7112978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H22.5 Cl1.5 N5
Calculated formula	C87 H20 Cl1.5 N5
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	15.9413 ± 0.0003 Å
b	18.6916 ± 0.0003 Å
c	17.0131 ± 0.0003 Å
α	90°
β	98.6182 ± 0.0006°
γ	90°
Cell volume	5012.13 ± 0.15 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
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	0.0864
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1874
Weighted residual factors for all reflections included in the refinement	0.2032
Goodness-of-fit parameter for all reflections included in the refinement	1.441
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.	7112978.cif
112194	2014-04-30	cif/ Adding structures of 7112978, 7112979, 7112980 via cif-deposit CGI script.	7112978.cif