Crystallography Open Database

Information card for entry 4121714

Preview

Coordinates	4121714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H94 As4 O3 P4
Calculated formula	C78 H94 As4 O3 P4
SMILES	[As]1([As]([As]([As]1c1ccc2c3c(ccc(P(=O)(C(C)C)C(C)C)c13)CC2)c1ccc2c3c(ccc(P(=O)(C(C)C)C(C)C)c13)CC2)c1ccc2c3c(ccc(P(=O)(C(C)C)C(C)C)c13)CC2)c1ccc2c3c(ccc(P(C(C)C)C(C)C)c13)CC2.c1ccccc1
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	23.375 ± 0.003 Å
b	15.629 ± 0.002 Å
c	39.905 ± 0.006 Å
α	90°
β	106.088 ± 0.003°
γ	90°
Cell volume	14007 ± 3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation wavelength	0.71075 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.	4121714.cif
112752	2014-05-04	cif/ Updating files of 4121710, 4121711, 4121712, 4121713, 4121714 Original log message: Adding full bibliography for 4121710--4121714.cif.	4121714.cif
110805	2014-04-20	cif/ Adding structures of 4121714 via cif-deposit CGI script.	4121714.cif