Crystallography Open Database

Information card for entry 4509916

Preview

Coordinates	4509916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 Cl2 N6 O11 S2
Calculated formula	C30 H27.976 Cl2 N6 O11 S2
Title of publication	Furosemide Cocrystals: Structures, Hydrogen Bonding, and Implications for Properties
Authors of publication	Harriss, Bethany I.; Vella-Zarb, Liana; Wilson, Claire; Evans, Ivana Radosavljevic
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	783
a	5.0178 ± 0.0011 Å
b	38.527 ± 0.008 Å
c	17.031 ± 0.004 Å
α	90°
β	94.353 ± 0.003°
γ	90°
Cell volume	3282.9 ± 1.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
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	0.1307
Residual factor for significantly intense reflections	0.0977
Weighted residual factors for all reflections	0.1369
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	0.9181
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179635 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99.	4509916.cif
104129	2014-03-10	cif/ Adding structures of 4509916 via cif-deposit CGI script.	4509916.cif