Crystallography Open Database

Information card for entry 4121710

Preview

Coordinates	4121710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 As Cl2 P
Calculated formula	C18 H22 As Cl2 P
SMILES	[As]1(Cl)(Cl)=P(c2ccc3c4c(ccc1c24)CC3)(C(C)C)C(C)C
Title of publication	Geometrically enforced donor-facilitated dehydrocoupling leading to an isolable arsanylidine-phosphorane.
Authors of publication	Chalmers, Brian A.; Bühl, Michael; Athukorala Arachchige, Kasun S.; Slawin, Alexandra M. Z.; Kilian, Petr
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	17
Pages of publication	6247 - 6250
a	11.556 ± 0.004 Å
b	11.052 ± 0.003 Å
c	14.829 ± 0.005 Å
α	90°
β	108.209 ± 0.006°
γ	90°
Cell volume	1799.1 ± 1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
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	0.0268
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0569
Weighted residual factors for all reflections included in the refinement	0.0587
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
179019 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/17.	4121710.cif
112752	2014-05-04	cif/ Updating files of 4121710, 4121711, 4121712, 4121713, 4121714 Original log message: Adding full bibliography for 4121710--4121714.cif.	4121710.cif
110797	2014-04-20	cif/ Adding structures of 4121710 via cif-deposit CGI script.	4121710.cif