Crystallography Open Database

Information card for entry 1543748

Preview

Coordinates	1543748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H52 B2 N2 O4 Te
Calculated formula	C31 H52 B2 N2 O4 Te
SMILES	[Te]1C(=C2C(=C1B1OC(C(O1)(C)C)(C)C)CCCC2)[B]1(OC(C(O1)(C)C)(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C
Title of publication	Probing the nature of peripheral boryl groups within luminescent tellurophenes.
Authors of publication	Braun, Christina A.; Zomerman, Derek; de Aguiar, Inara; Qi, Yanyu; Delgado, William Torres; Ferguson, Michael J.; McDonald, Robert; de Souza, Gabriel L. C.; He, Gang; Brown, Alex; Rivard, Eric
Journal of publication	Faraday discussions
Year of publication	2017
Journal volume	196
Pages of publication	255 - 268
a	10.3086 ± 0.0002 Å
b	15.0795 ± 0.0003 Å
c	21.3795 ± 0.0004 Å
α	90°
β	93.2679 ± 0.0007°
γ	90°
Cell volume	3318.01 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0266
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
193858 (current)	2017-03-05	cif/ Updating files of 1543746, 1543747, 1543748 Original log message: Adding full bibliography for 1543746--1543748.cif.	1543748.cif
184716	2016-07-29	cif/ Adding structures of 1543746, 1543747, 1543748 via cif-deposit CGI script.	1543748.cif