Crystallography Open Database

Information card for entry 1506818

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Structure parameters

Formula	C9 H7 N4 O1.5
Calculated formula	C9 H7 N4 O1.5
SMILES	o1c(ccc1)/C=N/C(=C(\N)C#N)C#N.O
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	24.447 ± 0.005 Å
b	40.453 ± 0.008 Å
c	3.815 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3772.9 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	1506818.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506818.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506818.cif
51458	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506818 via cif-deposit CGI script.	1506818.cif