Crystallography Open Database

Information card for entry 7101217

Preview

Coordinates	7101217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H35 F6 Fe N2 O P
Calculated formula	C31 H35 F6 Fe N2 O P
SMILES	[Fe]12345678([c]9%10[cH]1[cH]2[cH]3[c]4%10C(=[N+]1CCCC1)C=CN9C(=O)/C=C/c1ccccc1)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Asymmetric [3+2] Annulations Catalyzed by a Planar-Chiral Derivative of DMAP
Authors of publication	G. C. W. Fu; E. Bappert; Peter Muller
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	24
a	11.9811 ± 0.0003 Å
b	11.9811 ± 0.0003 Å
c	40.4968 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	5813.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180114 (current)	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 7/10/12.	7101217.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7101217.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7101217.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7101217.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.	7101217.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101217.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.	7101217.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.	7101217.cif
271	2008-03-15	Adding CIF files from the Chem-Comm-2006-20_48/ deposion.	7101217.cif