Crystallography Open Database

Information card for entry 7212231

Preview

Coordinates	7212231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H33 N5 O6
Calculated formula	C19 H33 N5 O6
SMILES	n1cc(cc(c1)C(=O)[O-])C(=O)[O-].C1CN2CC[NH+]1CC2.N12CC[NH+](CC1)CC2.O.O
Title of publication	Mechanochemical preparation of adducts (co-crystals and molecular salts) of 1,4-diazabicyclo-[2.2.2]-octane with aromatic polycarboxylic acids
Authors of publication	Marivel, Samipillai; Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	7
Pages of publication	2107
a	9.3743 ± 0.0007 Å
b	10.3573 ± 0.0006 Å
c	12.2042 ± 0.0007 Å
α	84.468 ± 0.005°
β	83.268 ± 0.005°
γ	67.587 ± 0.007°
Cell volume	1086.15 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1207
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1786
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
180453 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/22.	7212231.cif
92750	2014-01-12	cif/ Adding structures of 7212228, 7212229, 7212230, 7212231 via cif-deposit CGI script.	7212231.cif