Crystallography Open Database

Information card for entry 7247128

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Coordinates	7247128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N3 O6
Calculated formula	C15 H15 N3 O6
Title of publication	Polymorphism in cocrystals of metronidazole benzoate
Authors of publication	Saraiva Costa, Wendell; Santiago de Oliveira, Yara; Ayala, Alejandro Pedro
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	33
Pages of publication	4716 - 4728
a	7.2928 ± 0.0005 Å
b	17.0257 ± 0.0009 Å
c	25.6078 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3179.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1387
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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