Crystallography Open Database

Information card for entry 4121713

Preview

Coordinates	4121713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H80 As3 O7 P3
Calculated formula	C60 H72 As3 O7 P3
SMILES	[As]1([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.O.O.O.O.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	14.244 ± 0.002 Å
b	14.7481 ± 0.0019 Å
c	16.041 ± 0.002 Å
α	82.916 ± 0.006°
β	73.841 ± 0.005°
γ	64.684 ± 0.005°
Cell volume	2925.8 ± 0.7 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4121713.cif
112752	2014-05-04	cif/ Updating files of 4121710, 4121711, 4121712, 4121713, 4121714 Original log message: Adding full bibliography for 4121710--4121714.cif.	4121713.cif
110803	2014-04-20	cif/ Adding structures of 4121713 via cif-deposit CGI script.	4121713.cif