Crystallography Open Database

Information card for entry 1506809

Preview

Coordinates	1506809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N4 O2
Calculated formula	C18 H19 N4 O2
SMILES	O=N1=C([N](=O)C(C1(C)C)(C)C)c1[nH]c2c(n1)cc1c(c2)cccc1
Title of publication	An Ideal One-Dimensional Antiferromagnetic Spin System Observed in Hydrogen-Bonded Naphth[2,3-d]imidazol-2-yl Nitronyl Nitroxide Crystal: The Role of the Hydrogen Bond.
Authors of publication	Nagashima, Hideaki; Inoue, Hidenari; Yoshioka, Naoki
Journal of publication	The journal of physical chemistry. B
Year of publication	2004
Journal volume	108
Journal issue	20
Pages of publication	6144 - 6151
a	13.515 ± 0.003 Å
b	11.858 ± 0.003 Å
c	10.593 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1697.6 ± 0.7 Å³
Cell temperature	297.2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	0.83
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.	1506809.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506809.cif
51452	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506809 via cif-deposit CGI script.	1506809.cif