Crystallography Open Database

Information card for entry 7248680

Preview

Coordinates	7248680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H40 Cl4 N4 O8
Calculated formula	C31 H40 Cl4 N4 O8
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	9.3574 ± 0.0001 Å
b	36.5523 ± 0.0005 Å
c	10.2282 ± 0.0002 Å
α	90°
β	90.134 ± 0.001°
γ	90°
Cell volume	3498.39 ± 0.09 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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