Crystallography Open Database

Information card for entry 7244044

Preview

Coordinates	7244044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H4 N8 O10
Calculated formula	C12 H4 N8 O10
Title of publication	Quest: structure and properties of BTF–nitrobenzene cocrystals with different ratios of components
Authors of publication	Baraboshkin, Nikita M.; Zelenov, Victor P.; Minyaev, Mikhail E.; Pivina, Tatyana S.
Journal of publication	CrystEngComm
Year of publication	2022
Journal volume	24
Journal issue	2
Pages of publication	235 - 250
a	7.1886 ± 0.0008 Å
b	17.2834 ± 0.0019 Å
c	12.4782 ± 0.0014 Å
α	90°
β	94.337 ± 0.003°
γ	90°
Cell volume	1545.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1003
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.2155
Weighted residual factors for all reflections included in the refinement	0.2348
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
272626 (current)	2022-02-04	cif/ Updating files of 7244042, 7244043, 7244044 Original log message: Adding full bibliography for 7244042--7244044.cif.	7244044.cif
271369	2021-12-14	cif/ Adding structures of 7244042, 7244043, 7244044 via cif-deposit CGI script.	7244044.cif