Crystallography Open Database

Information card for entry 4026577

Preview

Coordinates	4026577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 Cl3 F6 N2 P
Calculated formula	C44 H40 Cl3 F6 N2 P
SMILES	[N+]1(=CN([C@H]([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1[C@@H](c1ccccc1)C)c1ccccc1[C@@H](c1ccccc1)C.[P](F)(F)(F)(F)(F)[F-].ClC(Cl)Cl
Title of publication	Design and Synthesis of C2-Symmetric N-Heterocyclic Carbene Precursors and Metal Carbenoids
Authors of publication	Abigail Albright; Daniel Eddings; Regina Black; Christopher J. Welch; Nikolay N. Gerasimchuk; Robert E. Gawley
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7341 - 7351
a	9.7329 ± 0.0001 Å
b	21.7097 ± 0.0003 Å
c	9.7718 ± 0.0001 Å
α	90°
β	94.5024 ± 0.0011°
γ	90°
Cell volume	2058.39 ± 0.04 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178444 (current)	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 4/02/65.	4026577.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4026577.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026577.cif
39678	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026577 via cif-deposit CGI script.	4026577.cif