Crystallography Open Database

Information card for entry 7226879

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Structure parameters

Formula	C20 H21 N5 O2
Calculated formula	C20 H21 N5 O2
SMILES	O1C(C(/C=N/Nc2ccc(C)cc2)=C(C1=C(C#N)C#N)C#N)(C)C.OCC
Title of publication	Solvatochromic, Thermochromic and pH-Sensory DCDHF-Hydrazone Molecular Switch: Response to Alkaline Analytes
Authors of publication	Khattab, Tawfik A.; Tiu, Brylee David Buada; Adas, Sonya; Bunge, Scott Daniel; Advincula, Rigoberto
Journal of publication	RSC Adv.
Year of publication	2016
a	6.8827 ± 0.001 Å
b	16.544 ± 0.002 Å
c	17.51 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1993.8 ± 0.4 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	0.862
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226879.cif
187505	2016-10-22	cif/ Adding structures of 7226879 via cif-deposit CGI script.	7226879.cif