Crystallography Open Database

Information card for entry 4510075

Preview

Coordinates	4510075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 N5
Calculated formula	C20 H15 N5
SMILES	C(=C\c1ccncc1)/c1ccc(cc1)c1cn(c2ccncc2)nn1
Title of publication	Noncentrosymmetric Packings Influenced by Electronic Properties of Products of Click Reactions.
Authors of publication	Laird, Rebecca C.; Nguyen, Nam P.; Rusch, Sara F.; Baltrusaitis, Jonas; Macgillivray, Leonard R.
Journal of publication	Crystal growth & design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	893 - 896
a	37.7 ± 0.004 Å
b	5.7148 ± 0.0006 Å
c	7.2827 ± 0.0008 Å
α	90°
β	96.164 ± 0.005°
γ	90°
Cell volume	1560 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
179647 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00.	4510075.cif
115628	2014-06-05	cif/ Updating files of 4510074, 4510075 Original log message: Adding full bibliography for 4510074--4510075.cif.	4510075.cif
106306	2014-03-15	cif/ Adding structures of 4510075 via cif-deposit CGI script.	4510075.cif