Crystallography Open Database

Information card for entry 4024594

Preview

Coordinates	4024594.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C39 H31 B F4 N2
Calculated formula	C39 H31 B F4 N2
SMILES	[N+]1(=CN([C@H]([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1c1ccccc1)c1ccccc1c1ccccc1.[B](F)(F)(F)[F-]
Title of publication	Monodentate Non-C2-symmetric Chiral N-Heterocyclic Carbene Complexes for Enantioselective Synthesis. Cu-Catalyzed Conjugate Additions of Aryl- and Alkenylsilylfluorides to Cyclic Enones
Authors of publication	Kang-sang Lee; Amir H. Hoveyda
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	4455 - 4462
a	12.8839 ± 0.001 Å
b	12.8839 ± 0.001 Å
c	37.34 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6198.3 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0949
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4024594.cif
178424	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/45.	4024594.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"	4024594.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024594.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024594.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4024594.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.	4024594.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024594.cif