Crystallography Open Database

Information card for entry 4106128

Preview

Coordinates	4106128.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cmpd3
Chemical name	(benzothieno)(benzo)borole
Formula	C30.25 H31 B S
Calculated formula	C30.25 H31 B S
Title of publication	Thiophene-Fused Ladder Boroles with High Antiaromaticity
Authors of publication	Azusa Iida; Shigehiro Yamaguchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	6952 - 6955
a	12.58 ± 0.003 Å
b	14.116 ± 0.004 Å
c	16.02 ± 0.004 Å
α	71.525 ± 0.013°
β	77.197 ± 0.015°
γ	76.333 ± 0.012°
Cell volume	2588.4 ± 1.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1234
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.1966
Weighted residual factors for all reflections included in the refinement	0.2308
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178807 (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 4/10/61.	4106128.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106128.cif
52918	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106128 via cif-deposit CGI script.	4106128.cif