Crystallography Open Database

Information card for entry 4000707

Preview

Coordinates	4000707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N6
Calculated formula	C23 H26 N6
SMILES	C1(/C=C/c2ccc(N(CC)CCN=N#N)cc2)CC(CC(C=1)=C(C#N)C#N)(C)C
Title of publication	Near-Infrared Solid-State Emitters Based on Isophorone: Synthesis, Crystal Structure and Spectroscopic Properties.†
Authors of publication	Massin, Julien; Dayoub, Wissam; Mulatier, Jean-Christophe; Aronica, Christophe; Bretonnière, Yann; Andraud, Chantal
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	3
Pages of publication	862
a	7.671 ± 0.005 Å
b	8.752 ± 0.005 Å
c	16.741 ± 0.005 Å
α	96.328 ± 0.005°
β	93.545 ± 0.005°
γ	95.462 ± 0.005°
Cell volume	1109 ± 1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1441
Residual factor for significantly intense reflections	0.087
Weighted residual factors for all reflections	0.1088
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	0.7382
Diffraction radiation wavelength	0.71069 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.	4000707.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000707.cif
34904	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000707 via cif-deposit CGI script.	4000707.cif