Crystallography Open Database

Information card for entry 7059651

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Structure parameters

Formula	C14 H12 N4 O3
Calculated formula	C14 H12 N4 O3
SMILES	c1(ccc(cc1)/C(=N/NC(=O)N)c1ccccc1)N(=O)=O
Title of publication	New silver (thio)semicarbazide derivatives: synthesis, structural features, and antimicrobial activity
Authors of publication	Fernandes, Tiago A.; André, Vânia; Arol, Aliaksandr S.; França, Ângela; Mikhalyonok, Sergei; Cerca, Nuno; Kirillov, Alexander M.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	26
Pages of publication	10924 - 10932
a	15.574 ± 0.0015 Å
b	10.7264 ± 0.0011 Å
c	8.1105 ± 0.0008 Å
α	90°
β	96.563 ± 0.005°
γ	90°
Cell volume	1346 ± 0.2 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	0.0624
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7059651.cif
257717	2020-10-06	cif/ Updating files of 7059649, 7059650, 7059651 Original log message: Adding full bibliography for 7059649--7059651.cif.	7059651.cif
255063	2020-08-06	cif/ Updating files of 7059649, 7059650, 7059651 Original log message: Adding full bibliography for 7059649--7059651.cif.	7059651.cif
252426	2020-05-28	cif/ Adding structures of 7059649, 7059650, 7059651 via cif-deposit CGI script.	7059651.cif