Crystallography Open Database

Information card for entry 4104586

Preview

Coordinates	4104586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H33 B F15 P
Calculated formula	C38 H33 B F15 P
SMILES	[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Fc1c([B](C#Cc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
Title of publication	Terminal Alkyne Activation by Frustrated and Classical Lewis Acid/Phosphine Pairs
Authors of publication	Meghan A. Dureen; Douglas W. Stephan
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8396 - 8397
a	15.33 ± 0.003 Å
b	15.326 ± 0.003 Å
c	15.626 ± 0.003 Å
α	90°
β	100.6 ± 0.03°
γ	90°
Cell volume	3608.6 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178791 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/45.	4104586.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104586.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104586.cif
29612	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104586 via cif-deposit CGI script.	4104586.cif