Crystallography Open Database

Information card for entry 7000967

Preview

Coordinates	7000967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 F40
Calculated formula	C86 F40
SMILES	FC(F)(C12c3c4C5(c6c1c1c7c2c2C8(c3c3c9c4c4c5c5C%10(c6c6c1c1c%11c7c7c2c2c8c8C3(c3c9c9c4c4c5C5=C%10c%10c6c1c1c6c%11c7c7c2c2c8c8c3c3c9C4(C4C5(c5c%10c1c1c6c7c2c2c8C3(C=4c5c12)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F
Title of publication	Synthesis and molecular structure of pentafluoroethyl derivatives of C70: C70(C2F5)8 and C70(C2F5)10
Authors of publication	Tamm, Nadezhda B.; Ioffe, Ilya N.; Kemnitz, Erhard; Troyanov, Sergey I.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	15
Pages of publication	2740 - 2745
a	18.8048 ± 0.0001 Å
b	12.2411 ± 0.0001 Å
c	25.8852 ± 0.0002 Å
α	90°
β	100.986 ± 0.0003°
γ	90°
Cell volume	5849.35 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
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	0.1159
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.1823
Weighted residual factors for all reflections included in the refinement	0.1971
Goodness-of-fit parameter for all reflections included in the refinement	1.35
Diffraction radiation wavelength	0.95373 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179687 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/09.	7000967.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000967.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000967.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7000967.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000967.cif