Crystallography Open Database

Information card for entry 7707422

Preview

Coordinates	7707422.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Benzo[d]thiazol-2-yl(2-(benzo[d]thiazol-2-yl)phenyl)methanol
Formula	C21 H14 N2 O S2
Calculated formula	C21 H14 N2 O S2
SMILES	s1c(nc2c1cccc2)c1c(C(O)c2sc3c(n2)cccc3)cccc1
Title of publication	A new C-anionic tripodal ligand 2-{bis(benzothiazolyl)(methoxy)methyl}phenyl and its bismuth complexes.
Authors of publication	Shimada, Shigeru; Yin, Shuang-Feng; Bao, Ming
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	23
Pages of publication	7949 - 7954
a	13.7303 ± 0.0006 Å
b	8.2843 ± 0.0004 Å
c	15.1051 ± 0.0007 Å
α	90°
β	95.425 ± 0.004°
γ	90°
Cell volume	1710.45 ± 0.14 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 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	0.0821
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.166
Diffraction radiation probe	x-ray
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
267199 (current)	2021-07-05	cif/ Updating files of 7707417, 7707418, 7707419, 7707420, 7707421, 7707422, 7707423 Original log message: Adding full bibliography for 7707417--7707423.cif.	7707422.cif
265325	2021-05-19	cif/ Adding structures of 7707417, 7707418, 7707419, 7707420, 7707421, 7707422, 7707423 via cif-deposit CGI script.	7707422.cif