Crystallography Open Database

Information card for entry 2312700

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Structure parameters

Formula	C13 H12 F N3 O5
Calculated formula	C13 H12 F N3 O5
Title of publication	Variable stoichiometry and a salt-cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability.
Authors of publication	Kanagavel, Manimurugan; Balasubramanian, Sridhar; Nechipadappu, Sunil Kumar
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2024
Journal volume	80
Journal issue	6
Pages of publication	793 - 806
a	6.5047 ± 0.0002 Å
b	7.171 ± 0.0002 Å
c	13.9389 ± 0.0004 Å
α	81.8901 ± 0.0009°
β	81.0672 ± 0.0009°
γ	86.6887 ± 0.0009°
Cell volume	635.45 ± 0.03 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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