Crystallography Open Database

Information card for entry 4064900

Preview

Coordinates	4064900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H18 B N S
Calculated formula	C10 H18 B N S
Title of publication	2H-1,2-Thiaborin: A New Boron‒Sulfur Heterocycle
Authors of publication	Rohr, Ahleah D.; Banaszak Holl, Mark M.; Kampf, Jeff W.; Ashe, Arthur J.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	14
Pages of publication	3698
a	26.159 ± 0.0018 Å
b	8.5982 ± 0.0002 Å
c	20.5101 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4613.1 ± 0.3 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178543 (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 4/06/49.	4064900.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064900.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064900.cif
33083	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064900 via cif-deposit CGI script.	4064900.cif