Crystallography Open Database

Information card for entry 4114663

Preview

Coordinates	4114663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 N2 O4
Calculated formula	C28 H30 N2 O4
SMILES	Oc1c2cccc1Cc1cccc(c1O)Cc1c(O)c(Cc3c([O-])c(C2)ccc3)ccc1.[NH4+].N
Title of publication	Supramolecular Stabilization of N2H7+
Authors of publication	Jerry L. Atwood; Leonard J. Barbour; Agoston Jerga
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	2122 - 2123
a	7.4788 ± 0.001 Å
b	18.612 ± 0.003 Å
c	16.626 ± 0.002 Å
α	90°
β	98.998 ± 0.003°
γ	90°
Cell volume	2285.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
178917 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/46.	4114663.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114663.cif
68003	2012-10-11	cif/ Adding structures of 4114663 via cif-deposit CGI script.	4114663.cif