Crystallography Open Database

Information card for entry 4510127

Preview

Coordinates	4510127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 N4 O2
Calculated formula	C14 H21 N4 O2
Title of publication	Solution and Mechanochemical Syntheses of Two Novel Cocrystals: Ligand Length Modulated Interpenetration of Hydrogen-Bonded 2D 63-hcb Networks Based on a Robust Trimeric Heterosynthon
Authors of publication	Han, Lu-Lu; Li, Zhong-Hui; Chen, Jiang-Shan; Wang, Xing-Po; Sun, Di
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1221
a	22.389 ± 0.003 Å
b	8.2386 ± 0.0011 Å
c	16.762 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	3092 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1231
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1808
Weighted residual factors for all reflections included in the refinement	0.2178
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179648 (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 4/51/01.	4510127.cif
106342	2014-03-15	cif/ Adding structures of 4510127, 4510128 via cif-deposit CGI script.	4510127.cif