Crystallography Open Database

Information card for entry 7242574

Preview

Coordinates	7242574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N4 O
Calculated formula	C13 H10 N4 O
SMILES	O=C1N(N=NN1c1ccccc1)c1ccccc1
Title of publication	Cu2O nanoparticle-catalyzed synthesis of diaryl tetrazolones and investigation of their solid-state properties
Authors of publication	Reason, Thomas E.; Goka, Benjamin; Krause, Jeanette A.; Fionah, Abelline K.; Zahran, Elsayed M.; Rayat, Sundeep
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	17
Pages of publication	3220 - 3229
a	17.1647 ± 0.0006 Å
b	17.1647 ± 0.0006 Å
c	23.1194 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	6811.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265942 (current)	2021-06-05	cif/ Updating files of 7242574, 7242575, 7242576, 7242577, 7242578, 7242579, 7242580 Original log message: Adding full bibliography for 7242574--7242580.cif.	7242574.cif
263505	2021-04-01	cif/ Adding structures of 7242574, 7242575, 7242576, 7242577, 7242578, 7242579, 7242580 via cif-deposit CGI script.	7242574.cif