Crystallography Open Database

Information card for entry 7240102

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Structure parameters

Formula	C19 H18 N4 O
Calculated formula	C19 H18 N4 O
SMILES	Oc1c(/C=N/c2cc(cc(c2)C#N)C#N)ccc(N(CC)CC)c1
Title of publication	Photophysical transformations induced by chemical substitution to salicylaldimines.
Authors of publication	Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	12
Pages of publication	6698 - 6705
a	8.499 ± 0.006 Å
b	8.283 ± 0.006 Å
c	23.92 ± 0.02 Å
α	90°
β	94.86 ± 0.03°
γ	90°
Cell volume	1678 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1489
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.1595
Weighted residual factors for all reflections included in the refinement	0.1848
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240102.cif
250378	2020-04-05	cif/ Updating files of 7240097, 7240098, 7240099, 7240100, 7240101, 7240102 Original log message: Adding full bibliography for 7240097--7240102.cif.	7240102.cif
249224	2020-03-10	cif/ Adding structures of 7240097, 7240098, 7240099, 7240100, 7240101, 7240102 via cif-deposit CGI script.	7240102.cif