Crystallography Open Database

Information card for entry 7023735

Preview

Coordinates	7023735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H20 B N O S
Calculated formula	C29 H20 B N O S
SMILES	s1c2[n](c3c1cccc3)[B](Oc1c2cc2c(c1)cccc2)(c1ccccc1)c1ccccc1
Title of publication	Systematic color tuning of a family of luminescent azole-based organoboron compounds suitable for OLED applications.
Authors of publication	Kiprof, Paul; Carlson, Jeffrey C.; Anderson, Derrick R.; Nemykin, Victor N.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	42
Pages of publication	15120 - 15132
a	8.195 ± 0.0016 Å
b	19.533 ± 0.004 Å
c	17.981 ± 0.004 Å
α	90°
β	92.27 ± 0.03°
γ	90°
Cell volume	2876 ± 1 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1236
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for all reflections	0.1964
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1964
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7023735.cif
90619	2013-11-18	cif/ Adding structures of 7023730, 7023731, 7023732, 7023733, 7023734, 7023735 via cif-deposit CGI script.	7023735.cif