Crystallography Open Database

Information card for entry 4033232

Preview

Coordinates	4033232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 B S2
Calculated formula	C27 H21 B S2
Title of publication	Benzo[b]thiophene Fusion Enhances Local Borepin Aromaticity in Polycyclic Heteroaromatic Compounds.
Authors of publication	Messersmith, Reid E.; Yadav, Sangeeta; Siegler, Maxime A.; Ottosson, Henrik; Tovar, John D.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13440 - 13448
a	22.1776 ± 0.0007 Å
b	22.1776 ± 0.0007 Å
c	7.4995 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	3194.42 ± 0.19 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
204802 (current)	2018-01-06	cif/ Updating files of 4033231, 4033232 Original log message: Adding full bibliography for 4033231--4033232.cif.	4033232.cif
203802	2017-11-30	cif/ Adding structures of 4033232 via cif-deposit CGI script.	4033232.cif