Crystallography Open Database

Information card for entry 7219596

7219595 << 7219596 >> 7219597

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Structure parameters

Formula	C18 H14 N4
Calculated formula	C18 H14 N4
SMILES	N(=Nc1ccccc1N=Nc1ccccc1)c1ccccc1
Title of publication	Insight into Luminescent Bisazoaromatic CNN Pincer Palladacycle: Synthesis, Structure, Electrochemistry and Some Catalytic Applications in C–C Coupling
Authors of publication	Roy, Sima; Pramanik, Shuvam; Ghorui, Tapas; Pramanik, Kausikisankar
Journal of publication	RSC Adv.
Year of publication	2015
a	9.1369 ± 0.0002 Å
b	17.8053 ± 0.0004 Å
c	9.7509 ± 0.0002 Å
α	90°
β	108.457 ± 0.001°
γ	90°
Cell volume	1504.73 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0536
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219596.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7219596.cif
131977	2015-02-18	cif/ Adding structures of 7219596, 7219597, 7219598, 7219599, 7219600 via cif-deposit CGI script.	7219596.cif