Crystallography Open Database

Information card for entry 4023851

Preview

Coordinates	4023851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H56 N8 O12
Calculated formula	C34 H56 N8 O12
SMILES	C1(c2n(cc[n+]2CC)C)=N(C(C(C)(C)[N]1=O)(C)C)=O.[O-]C(=O)c1ccc(cc1)C(=O)[O-].O.O.C1(c2n(cc[n+]2CC)C)=N(C(C(C)(C)[N]1=O)(C)C)=O.O.O
Title of publication	Molecular Structure and Magnetic Properties of 1-Ethyl-2-(1-oxy-3-oxo-4,4,5,5-tetramethylimidazolin-2-yl)- 3-methylimidazolium Arylcarboxylates and Other Salts
Authors of publication	Hiroyuki Hayashi; Satoru Karasawa; Noboru Koga
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	8683 - 8693
a	8.3259 ± 0.0005 Å
b	10.4511 ± 0.0007 Å
c	12.6849 ± 0.0009 Å
α	69.555 ± 0.0019°
β	75.305 ± 0.0018°
γ	77.658 ± 0.0016°
Cell volume	990.83 ± 0.12 Å³
Cell temperature	133.1 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 significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.2258
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4023851.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023851.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023851.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4023851.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023851.cif