Crystallography Open Database

Information card for entry 1559469

Preview

Coordinates	1559469.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(dimethylamino)squaraine
Formula	C8 H12 N2 O2
Calculated formula	C8 H12 N2 O2
SMILES	C1(=O)C(C([O-])=C1N(C)C)=[N+](C)C
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	15.072 ± 0.002 Å
b	7.9873 ± 0.0009 Å
c	6.841 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	823.55 ± 0.18 Å³
Cell temperature	18 ± 1 K
Ambient diffraction temperature	18 ± 1 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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.	1559469.cif