Crystallography Open Database

Information card for entry 7031595

Preview

Structure parameters

Formula	C20 H17 B N4
Calculated formula	C20 H17 B N4
SMILES	[B]1(c2ccccc2)(c2ccccc2)n2nc(nc2c2[n]1cccc2)C
Title of publication	Pyridyl-1,2,4-triazole diphenyl boron complexes as efficient tuneable blue emitters.
Authors of publication	Dijkstra, Peter; Angelone, Davide; Talnishnikh, Elena; Wörtche, Heinrich J; Otten, Edwin; Browne, Wesley R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	47
Pages of publication	17740 - 17745
a	9.1229 ± 0.0009 Å
b	10.9815 ± 0.0011 Å
c	16.3366 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1636.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301849 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure.	7031595.cif
180021	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/15.	7031595.cif
128397	2014-12-06	cif/ Updating files of 7031595 Original log message: Adding full bibliography for 7031595.cif.	7031595.cif
119609	2014-07-08	cif/ Adding structures of 7031595 via cif-deposit CGI script.	7031595.cif