Crystallography Open Database

Information card for entry 4064785

Preview

Coordinates	4064785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H18 B F10 S
Calculated formula	C33 H18 B F10 S
SMILES	[S+]1(C[B](c2c(F)c(F)c(F)c(F)c2F)(C(=C1c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
Title of publication	The Thioether‒Methyleneborane (PhSCH2B(C6F5)2)2: Synthesis and Reactivity with Donors and Alkynes
Authors of publication	Tanur, Cheryl A.; Stephan, Douglas W.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	13
Pages of publication	3652
a	31.0478 ± 0.0012 Å
b	11.4951 ± 0.0004 Å
c	18.9964 ± 0.0007 Å
α	90°
β	122.759 ± 0.002°
γ	90°
Cell volume	5701.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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 all reflections	0.0668
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178541 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/47.	4064785.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064785.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064785.cif
33044	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064785 via cif-deposit CGI script.	4064785.cif