Crystallography Open Database

Information card for entry 1513278

Preview

Coordinates	1513278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 B N Se
Calculated formula	C21 H16 B N Se
SMILES	[Se]1c2cccc3ccc[n]([B]1(c1ccccc1)c1ccccc1)c23
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	12.149 ± 0.002 Å
b	15.807 ± 0.003 Å
c	17.735 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3405.8 ± 1 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	0.2296
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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.	1513278.cif
99199	2014-01-30	cif/ Adding structures of 1513278 via cif-deposit CGI script.	1513278.cif