Crystallography Open Database

Information card for entry 1549067

Preview

Coordinates	1549067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18.5 N4
Calculated formula	C18 H18.5 N4
SMILES	c1c(CN(Cc2ccccn2)Cc2ccccn2)nccc1
Title of publication	X-ray Crystallography Analysis of Complexes Synthesized with Tris(2-pyridylmethyl)amine: A Laboratory Experiment for Undergraduate Students Integrating Interdisciplinary Concepts and Techniques
Authors of publication	Bazley, Isabel J.; Erie, Ellen A.; Feiereisel, Garrett M.; LeWarne, Christopher J.; Peterson, Jack M.; Sandquist, Katherine L.; Oshin, Kayode D.; Zeller, Matthias
Journal of publication	Journal of Chemical Education
Year of publication	2018
a	6.1903 ± 0.0003 Å
b	35.9841 ± 0.0018 Å
c	14.2498 ± 0.0007 Å
α	90°
β	98.3233 ± 0.0017°
γ	90°
Cell volume	3140.7 ± 0.3 Å³
Ambient diffraction temperature	119.99 K
Number of distinct elements	3
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	0.2028
Residual factor for significantly intense reflections	0.1748
Weighted residual factors for significantly intense reflections	0.4848
Weighted residual factors for all reflections included in the refinement	0.5057
Goodness-of-fit parameter for all reflections included in the refinement	4.0807
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
206950 (current)	2018-03-15	cif/ Adding structures of 1549067 via cif-deposit CGI script.	1549067.cif