Crystallography Open Database

Information card for entry 1559470

Preview

Coordinates	1559470.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(dimethylamino)squaraine dihydrate
Formula	C8 H16 N2 O4
Calculated formula	C8 H16 N2 O4
Title of publication	Experimental Charge Density Analysis and Electrostatic Properties of Crystalline 1,3-Bis(Dimethylamino)Squaraine and Its Dihydrate from Low Temperature (T = 18 and 20 K) XRD Data
Authors of publication	Destro, Riccardo; Roversi, Pietro; Soave, Raffaella; Hovestad, Arjan; Lo Presti, Leonardo
Journal of publication	Crystals
Year of publication	2020
Journal volume	10
Journal issue	10
Pages of publication	894
a	7.959 ± 0.001 Å
b	7.154 ± 0.001 Å
c	17.799 ± 0.002 Å
α	90°
β	91.68 ± 0.01°
γ	90°
Cell volume	1013 ± 0.2 Å³
Cell temperature	20 ± 1 K
Ambient diffraction temperature	20 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
259000 (current)	2020-11-06	cif/ Adding structures of 1559469, 1559470 via cif-deposit CGI script.	1559470.cif