Crystallography Open Database

Information card for entry 4103763

Preview

Coordinates	4103763.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(ethynylbenzylNH3)2og
Formula	C24 H26 N4 O6
Calculated formula	C24 H26 N4 O6
SMILES	C(c1ccc(cc1)C#C)[NH3+].N(C(=O)C(=O)NCC(=O)[O-])CC(=O)[O-].C(c1ccc(cc1)C#C)[NH3+]
Title of publication	Weak Interactions Dominating the Supramolecular Self-Assembly in a Salt: A Designed Single-Crystal-to-Single-Crystal Topochemical Polymerization of a Terminal Aryldiacetylene
Authors of publication	Zhong Li; Frank W. Fowler; Joseph W. Lauher
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	634 - 643
a	4.943 ± 0.002 Å
b	23.463 ± 0.009 Å
c	10.699 ± 0.004 Å
α	90°
β	101.774 ± 0.007°
γ	90°
Cell volume	1214.7 ± 0.8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
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	0.2736
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.1758
Weighted residual factors for all reflections included in the refinement	0.2584
Goodness-of-fit parameter for all reflections included in the refinement	0.72
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
178783 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/37.	4103763.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103763.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103763.cif
28232	2011-10-21	../uploads/cif-deposit/cod/cif Adding structures of 4103763 via cif-deposit CGI script.	4103763.cif