Crystallography Open Database

Information card for entry 1505073

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Structure parameters

Formula	C16 H16 N6
Calculated formula	C16 H16 N6
SMILES	N(C)(C)c1ccc(N(C)C)cc1.N#CC(=C(C#N)C#N)C#N
Title of publication	Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads.
Authors of publication	Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K.
Journal of publication	The journal of physical chemistry. B
Year of publication	2007
Journal volume	111
Journal issue	24
Pages of publication	6655 - 6666
a	10.448 ± 0.005 Å
b	8.208 ± 0.004 Å
c	17.462 ± 0.008 Å
α	90°
β	95.726 ± 0.01°
γ	90°
Cell volume	1490 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1267
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505073.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505073.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505073.cif
45326	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505073 via cif-deposit CGI script.	1505073.cif