Crystallography Open Database

Information card for entry 1513279

Preview

Coordinates	1513279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 B N S
Calculated formula	C21 H16 B N S
SMILES	S1c2c3[n](cccc3ccc2)[B]1(c1ccccc1)c1ccccc1
Title of publication	Synthesis of Organoboron Quinoline-8-thiolate and Quinoline-8-selenolate Complexes and Their Incorporation into the π-Conjugated Polymer Main-Chain
Authors of publication	Tokoro, Yuichiro; Nagai, Atsushi; Kokado, Kenta; Chujo, Yoshiki
Journal of publication	Macromolecules
Year of publication	2009
Journal volume	42
Journal issue	8
Pages of publication	2988
a	12.08 ± 0.002 Å
b	15.806 ± 0.004 Å
c	17.537 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3348.5 ± 1.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2047
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1513279.cif
99200	2014-01-30	cif/ Adding structures of 1513279 via cif-deposit CGI script.	1513279.cif