Crystallography Open Database

Information card for entry 4033231

Preview

Coordinates	4033231.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	17.8938 ± 0.0004 Å
b	15.0422 ± 0.0004 Å
c	8.53393 ± 0.00018 Å
α	90°
β	90°
γ	90°
Cell volume	2297.01 ± 0.09 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4033231.cif
203801	2017-11-30	cif/ Adding structures of 4033231 via cif-deposit CGI script.	4033231.cif