Crystallography Open Database

Information card for entry 1570247

Preview

Coordinates	1570247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N4 O
Calculated formula	C18 H14 N4 O
SMILES	O=C(NN)c1c(nnc2c1Cc1ccccc21)c1ccccc1
Title of publication	4-Methyl/Phenyl-1,2,5,6-tetraazafluoranthen-3(2H)-ones Synthesis: Mechanistic Pathway Study and Single-Crystal X-ray Analysis of the Intermediates
Authors of publication	Sarhan, Ahmed A. M.; Haukka, Matti; Barakat, Assem; Soliman, Saied M.; Boraei, Ahmed T. A.; Sopaih, Manar; Salama, Eid E.
Journal of publication	Crystals
Year of publication	2023
Journal volume	13
Journal issue	11
Pages of publication	1537
a	5.0471 ± 0.0001 Å
b	12.5114 ± 0.0003 Å
c	22.2915 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1407.63 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0384
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
287433 (current)	2023-11-06	cif/ Adding structures of 1570247 via cif-deposit CGI script.	1570247.cif