Crystallography Open Database

Information card for entry 4000823

Preview

Coordinates	4000823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 N3 O3
Calculated formula	C15 H20 N3 O3
SMILES	[N]1(=O)C(C(N(=O)=C1c1cc(NC(=O)C)ccc1)(C)C)(C)C
Title of publication	Aminophenylnitronylnitroxides: Highly Networked Hydrogen-Bond Assembly in Organic Radical Materials
Authors of publication	Aboaku, Safo; Paduan-Filho, Armando; Bindilatti, Valdir; Oliveira, Nei Fernandes; Schlueter, John A.; Lahti, Paul M.
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	21
Pages of publication	4844
a	19.9092 ± 0.0005 Å
b	7.7405 ± 0.0001 Å
c	9.5638 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1473.85 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000823.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000823.cif
34978	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000823, 4000824, 4000825, 4000826, 4000827 via cif-deposit CGI script.	4000823.cif