Crystallography Open Database

Information card for entry 7249410

Preview

Coordinates	7249410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 N4 O6
Calculated formula	C6 H8 N4 O6
Title of publication	Three peroxomorphic H2O2 adducts of antibiotic furacin: the first cases of 2D hydrogen-bonded peroxide layers and concerted flip-flop hydrogen disorder of peroxide species
Authors of publication	Churakov, Andrei V.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	42
Pages of publication	5996 - 6002
a	7.3836 ± 0.0003 Å
b	8.3568 ± 0.0003 Å
c	15.1792 ± 0.0005 Å
α	90°
β	98.58 ± 0.001°
γ	90°
Cell volume	926.12 ± 0.06 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	0.037
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296461 (current)	2024-12-06	cif/ Updating files of 7249410, 7249411, 7249412 Original log message: Adding full bibliography for 7249410--7249412.cif.	7249410.cif
294970	2024-10-02	cif/ Adding structures of 7249410, 7249411, 7249412 via cif-deposit CGI script.	7249410.cif