Crystallography Open Database

Information card for entry 4000708

Preview

Coordinates	4000708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 N9
Calculated formula	C23 H25 N9
SMILES	c1(/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)ccc([NH+](CCN=N#N)CC)cc1.N#N=[N-]
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	10.92 ± 0.005 Å
b	14 ± 0.005 Å
c	15.753 ± 0.005 Å
α	90°
β	106.259 ± 0.005°
γ	90°
Cell volume	2312 ± 1.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1901
Residual factor for significantly intense reflections	0.1265
Weighted residual factors for all reflections	0.3538
Weighted residual factors for significantly intense reflections	0.3209
Weighted residual factors for all reflections included in the refinement	0.3538
Goodness-of-fit parameter for all reflections included in the refinement	1.1518
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.	4000708.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000708.cif
34905	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000708 via cif-deposit CGI script.	4000708.cif