Crystallography Open Database

Information card for entry 7248678

Preview

Coordinates	7248678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H44 Cl4 N4 O6 S2
Calculated formula	C35 H44 Cl4 N4 O6 S2
Title of publication	New diclofenac salts with the dense hydrogen bond donor propane-1,3-diaminium
Authors of publication	Breckell, Jaxon R.; Conte, Luke; Potts, Michael W.; Sawant, Pradnya S.; Butcher, Raymond J.; Vernekar, Beena K.; Richardson, Christopher
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	24
Pages of publication	3206 - 3216
a	9.6066 ± 0.0005 Å
b	43.035 ± 0.002 Å
c	9.7812 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4043.7 ± 0.3 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1096
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.191
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7248678.html