Crystallography Open Database

Information card for entry 1506915

Preview

Coordinates	1506915.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4'',5'-bisNN-2,2'-bipyridine
Formula	C28 H33 Cl3 N8 O4
Calculated formula	C28 H33 Cl3 N8 O4
SMILES	ClC(Cl)Cl.O=N1=C([N](=O)C(C1(C)C)(C)C)c1ccc(nc1)c1nc(n2ncc(C3=N(=O)C(C([N]3=O)(C)C)(C)C)c2)ccc1
Title of publication	A multifunctional high-spin biradical pyrazolylbipyridine-bisnitronylnitroxide.
Authors of publication	Zoppellaro, Giorgio; Enkelmann, Volker; Geies, Ahmed; Baumgarten, Martin
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	26
Pages of publication	4929 - 4932
a	11.5796 ± 0.0004 Å
b	12.316 ± 0.0005 Å
c	12.741 ± 0.0005 Å
α	69.9597 ± 0.0013°
β	65.776 ± 0.0014°
γ	88.9354 ± 0.0012°
Cell volume	1540.85 ± 0.11 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0571
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
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.	1506915.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506915.cif
51544	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506915 via cif-deposit CGI script.	1506915.cif