Crystallography Open Database

Information card for entry 1506391

Preview

Coordinates	1506391.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1H-Imidazol-1-yloxy-2-(4-carboxyphenyl)-4,5-dihydro-4,4,5,5-tetramethyl- 3-oxide, compd. with 1H-Imidazol-1-yloxy-2,2'-(3,5-pyridinediyl)bis [4,5-dihydro-4,4,5,5-tetramethyl-3,3'-dioxide]
Formula	C33 H44 N7 O8
Calculated formula	C33 H44 N7 O8
SMILES	O=N1=C([N](=O)C(C1(C)C)(C)C)c1cncc(c1)C1=N(=O)C(C([N]1=O)(C)C)(C)C.O=N1=C([N](=O)C(C1(C)C)(C)C)c1ccc(cc1)C(=O)O
Title of publication	Magnetic phase transition in a heteromolecular hydrogen-bonded complex of nitronylnitroxide radicals.
Authors of publication	Hayakawa, Kenichi; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji
Journal of publication	The journal of physical chemistry. B
Year of publication	2005
Journal volume	109
Journal issue	19
Pages of publication	9195 - 9197
a	11.839 ± 0.003 Å
b	12.637 ± 0.003 Å
c	12.977 ± 0.003 Å
α	96.936 ± 0.003°
β	100.902 ± 0.003°
γ	114.716 ± 0.004°
Cell volume	1687.8 ± 0.7 Å³
Cell temperature	143.1 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	0.07
Weighted residual factors for all reflections included in the refinement	0.268
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506391.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506391.cif
50279	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506391 via cif-deposit CGI script.	1506391.cif