Crystallography Open Database

Information card for entry 4106129

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Structure parameters

Common name	cmpd4
Chemical name	bis(benzothieno)borole
Formula	C31 H31 B S2
Calculated formula	C31 H31 B S2
SMILES	B1(c2c(c3c1c1ccccc1s3)sc1c2cccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C
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	10.1867 ± 0.0011 Å
b	11.1461 ± 0.0018 Å
c	13.737 ± 0.002 Å
α	87.099 ± 0.009°
β	69.844 ± 0.007°
γ	66.206 ± 0.007°
Cell volume	1332.6 ± 0.3 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	0.0759
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4106129.cif
178807	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.	4106129.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106129.cif
52919	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106129 via cif-deposit CGI script.	4106129.cif