Crystallography Open Database

Information card for entry 4106471

Preview

Structure parameters

Formula	C12 H8 N4
Calculated formula	C12 H8 N4
SMILES	N12N(N=C(C2)c2ccc(cc2)C#N)C=CC1
Title of publication	Direct Synthesis of Fluorescent 1,3a,6a-Triazapentalene Derivatives via Click-Cyclization-Aromatization Cascade Reaction
Authors of publication	Kosuke Namba; Ayumi Osawa; Shoji Ishizaka; Noboru Kitamura; Keiji Tanino
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	11466 - 11469
a	6.8663 ± 0.0017 Å
b	13.572 ± 0.003 Å
c	11.058 ± 0.003 Å
α	90°
β	103.851 ± 0.004°
γ	90°
Cell volume	1000.5 ± 0.4 Å³
Cell temperature	123.1 K
Ambient diffraction temperature	123.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4106471.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106471.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106471.cif
53272	2012-04-19	cif/ Adding structures of 4106471 via cif-deposit CGI script.	4106471.cif