Crystallography Open Database

Information card for entry 2023244

2023243 << 2023244 >> 2023245

Preview

Coordinates	2023244.cif
Original IUCr paper	HTML

Structure parameters

Common name	Propane-1,3-diaminium squarate dihydrate
Chemical name	Propane-1,3-diaminium 3,4-dioxocyclobutene-1,2-diolate dihydrate
Formula	C7 H16 N2 O6
Calculated formula	C7 H16 N2 O6
Title of publication	Crystal structure of propane-1,3-diaminium squarate dihydrate
Authors of publication	Seidel, Rüdiger W.; Kolev, Tsonko M.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	9
Pages of publication	973 - 975
a	11.2716 ± 0.0002 Å
b	11.2716 ± 0.0002 Å
c	4.331 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	550.249 ± 0.019 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	4
Space group number	100
Hermann-Mauguin space group symbol	P 4 b m
Hall space group symbol	P 4 -2ab
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
294313 (current)	2024-08-31	cif/ Adding structures of 2023244 via cif-deposit CGI script.	2023244.cif