Crystallography Open Database

Information card for entry 7218157

Preview

Coordinates	7218157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 Cl N4 O6 S2
Calculated formula	C24 H25 Cl N4 O6 S2
SMILES	S(=O)(=O)(N)c1c(cc(NCc2occc2)c(c1)C(=O)O)Cl.S(=O)(C)C.n1ccc(cc1)c1ccncc1
Title of publication	A robust two-dimensional hydrogen-bonded network for the predictable assembly of ternary co-crystals of furosemide
Authors of publication	Srirambhatla, Vijay K.; Kraft, Arno; Watt, Stephen; Powell, Anthony V.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	43
Pages of publication	9979
a	9.7483 ± 0.0004 Å
b	10.4805 ± 0.0004 Å
c	14.1432 ± 0.0005 Å
α	96.253 ± 0.002°
β	93.883 ± 0.002°
γ	114.448 ± 0.002°
Cell volume	1297.39 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for all reflections	0.0753
Weighted residual factors for significantly intense reflections	0.0452
Weighted residual factors for all reflections included in the refinement	0.0452
Goodness-of-fit parameter for all reflections included in the refinement	1.1186
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7218157.cif
126367	2014-11-06	cif/ Updating files of 7218156, 7218157, 7218158, 7218159, 7218160, 7218161 Original log message: Adding full bibliography for 7218156--7218161.cif.	7218157.cif
124026	2014-09-20	cif/ Adding structures of 7218156, 7218157, 7218158, 7218159, 7218160, 7218161 via cif-deposit CGI script.	7218157.cif