Crystallography Open Database

Information card for entry 7231792

Preview

Coordinates	7231792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 F N2 O5
Calculated formula	C7 H10 F N2 O5
Title of publication	Co-crystallization and polymorphic behaviour of 5-fluorouracil
Authors of publication	Enkelmann, Dennis D.; Handelmann, Jens; Schauerte, Carsten; Merz, Klaus
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	13
Pages of publication	2130
a	5.06 ± 0.006 Å
b	6.392 ± 0.008 Å
c	15.823 ± 0.018 Å
α	87.32 ± 0.04°
β	83.9 ± 0.04°
γ	71.23 ± 0.02°
Cell volume	481.8 ± 1 Å³
Cell temperature	566 ± 2 K
Ambient diffraction temperature	566 ± 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	0.0582
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
223636 (current)	2019-11-07	cif/ Updating files of 7231792, 7231793 Original log message: Adding full bibliography for 7231792--7231793.cif.	7231792.cif
211931	2018-11-14	cif/ Adding structures of 7231792, 7231793 via cif-deposit CGI script.	7231792.cif