Crystallography Open Database

Information card for entry 4106126

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Structure parameters

Common name	compound1
Chemical name	dibenzoborole
Formula	C30 H38 B N O
Calculated formula	C30 H38 B N O
SMILES	B1(c2c(cccc2)c2c1cccc2)c1c(cc(cc1C(C)C)C(C)C)C(C)C.O=CN(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	15.577 ± 0.003 Å
b	9.8472 ± 0.0016 Å
c	17.36 ± 0.003 Å
α	90°
β	92.0403 ± 0.0007°
γ	90°
Cell volume	2661.2 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	4106126.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.	4106126.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106126.cif
52916	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106126 via cif-deposit CGI script.	4106126.cif