Crystallography Open Database

Information card for entry 1506817

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Structure parameters

Formula	C10 H8 N4 S
Calculated formula	C10 H8 N4 S
SMILES	s1c(ccc1C)/C=N/C(=C(N)/C#N)C#N
Title of publication	Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†
Authors of publication	Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.
Journal of publication	The Journal of Physical Chemistry B
Year of publication	2004
Journal volume	108
Journal issue	25
Pages of publication	8531
a	6.894 ± 0.0014 Å
b	12.355 ± 0.003 Å
c	13.064 ± 0.003 Å
α	90°
β	102.27 ± 0.03°
γ	90°
Cell volume	1087.3 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1666
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.215
Weighted residual factors for all reflections included in the refinement	0.2714
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	1506817.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.	1506817.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506817.cif
51457	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506817 via cif-deposit CGI script.	1506817.cif