Crystallography Open Database

Information card for entry 7101192

Preview

Coordinates	7101192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 F48
Calculated formula	C86 F48
SMILES	C12(c3c4C5(c6c1c1C7=C2C2(c8c3c3c9c4C4(C5=C5C%10(c6c6c1c1c%11C7(c7c2c2c8c8c3c3C9(C9(C4=C4C5(c5c%10c%10C6(c1c1c6c%11c7c7c2C2(c8c8c3C3(C9=C4C4(c5c5c%10C1(c1c6c7c2c2C8(C3=C4C5(c12)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
Title of publication	Preparation, crystallographic characterization and theoretical study of C70(CF3)16 and C70(CF3)18
Authors of publication	Avdoshenko, Stanislav M.; Goryunkov, Alexey A.; Ioffe, Ilya N.; Ignat'eva, Daria V.; Sidorov, Lev N.; Pattison, Philip; Kemnitz, Erhard; Troyanov, Sergey I.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2006
Journal issue	23
Pages of publication	2463 - 2465
a	12.9804 ± 0.0007 Å
b	20.87 ± 0.001 Å
c	22.953 ± 0.001 Å
α	90°
β	93.135 ± 0.004°
γ	90°
Cell volume	6208.7 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.1211
Weighted residual factors for significantly intense reflections	0.2489
Weighted residual factors for all reflections included in the refinement	0.2491
Goodness-of-fit parameter for all reflections included in the refinement	1.207
Diffraction radiation wavelength	0.75 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287994 (current)	2023-12-04	cif/7/10/11/ Updated bibliography in entries 7101192-7101193.	7101192.cif
180113	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/11.	7101192.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7101192.cif
91955	2013-12-31	cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number.	7101192.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101192.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.	7101192.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7101192.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7101192.cif
271	2008-03-15	Adding CIF files from the Chem-Comm-2006-20_48/ deposion.	7101192.cif