Crystallography Open Database

Information card for entry 7249655

Preview

Coordinates	7249655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H8 N14 O9
Calculated formula	C18 H8 N14 O9
Title of publication	Cocrystals of [1,2,5]oxadiazolo[3,4-c]cinnoline 5-oxides and 1,5-dioxides: step-by-step development of crystal engineering of energetic materials
Authors of publication	Baraboshkin, N. M.; Zelenov, V. P.; Fedyanin, I. V.; Samigullina, A. I.; Klenov, M. S.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	3
Pages of publication	386 - 399
a	7.5638 ± 0.0002 Å
b	9.2989 ± 0.0002 Å
c	15.196 ± 0.0004 Å
α	93.97 ± 0.001°
β	92.746 ± 0.001°
γ	100.653 ± 0.001°
Cell volume	1045.86 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298225 (current)	2025-03-04	cif/ Updating files of 7249654, 7249655 Original log message: Adding full bibliography for 7249654--7249655.cif.	7249655.cif
296183	2024-12-03	cif/ Adding structures of 7249654, 7249655 via cif-deposit CGI script.	7249655.cif