Crystallography Open Database

Information card for entry 7244042

Preview

Coordinates	7244042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H5 N7 O8
Calculated formula	C11.9994 H5 N6.9994 O7.9994
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	6.5565 ± 0.0001 Å
b	17.6948 ± 0.0004 Å
c	12.4912 ± 0.0003 Å
α	90°
β	102.335 ± 0.0006°
γ	90°
Cell volume	1415.72 ± 0.05 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	7244042.cif
271369	2021-12-14	cif/ Adding structures of 7244042, 7244043, 7244044 via cif-deposit CGI script.	7244042.cif