Crystallography Open Database

Information card for entry 7217045

Preview

Coordinates	7217045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 F N2 O5
Calculated formula	C11 H9 F N2 O5
SMILES	FC1=CNC(=O)NC1=O.O=C(O)c1ccc(O)cc1
Title of publication	Synthon polymorphs of 1 : 1 co-crystal of 5-fluorouracil and 4-hydroxybenzoic acid: their relative stability and solvent polarity dependence of grinding outcomes
Authors of publication	Li, Song; Chen, Jia-Mei; Lu, Tong-Bu
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	28
Pages of publication	6450
a	7.0356 ± 0.0003 Å
b	14.9022 ± 0.0013 Å
c	10.2665 ± 0.0004 Å
α	90°
β	99.418 ± 0.004°
γ	90°
Cell volume	1061.89 ± 0.11 Å³
Cell temperature	150.02 ± 0.11 K
Ambient diffraction temperature	150.02 ± 0.11 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1014
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180501 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/70.	7217045.cif
119365	2014-07-06	cif/ Adding structures of 7217044, 7217045 via cif-deposit CGI script.	7217045.cif