Crystallography Open Database

Information card for entry 8000081

Preview

Coordinates	8000081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N4 O6
Calculated formula	C13 H15 N4 O6
SMILES	c1(cc(cc(c1)N(=O)=O)N(=O)=O)C1=N(C(C(C)(C)[N]1=O)(C)C)=O
Title of publication	An Enantiopair of Organic Ferromagnet Crystals Based on Helical Molecular Packing of Achiral Organic Radicals
Authors of publication	Shiomi, Daisuke; Kanzaki, Yuki; Okada, Sho; Arima, Ryosuke; Miyazaki, Yuji; Inaba, Akira; Tanaka, Rika; Sato, Kazunobu; Takui, Takeji
Journal of publication	The Journal of Physical Chemistry Letters
Year of publication	2011
Journal volume	2
Journal issue	24
Pages of publication	3036
a	10.6905 ± 0.0004 Å
b	10.6905 ± 0.0004 Å
c	12.9823 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1483.71 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8000081.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	8000081.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8000081.cif
35126	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 8000081 via cif-deposit CGI script.	8000081.cif