Crystallography Open Database

Information card for entry 4510466

Preview

Coordinates	4510466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N2 O3.5
Calculated formula	C18 H19 N2 O3.5
SMILES	O=C1C(=O)C([O-])=C1NCc1ccccc1.[NH3+]Cc1ccccc1.O
Title of publication	Experimental and Theoretical Study of Aromaticity Effects in the Solid State Architecture on Squaric Acid Derivatives
Authors of publication	Prohens, Rafel; Portell, Anna; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2578
a	23.15 ± 0.02 Å
b	10.354 ± 0.01 Å
c	29.282 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	7019 ± 9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1908
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4510466.cif
179651	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/04.	4510466.cif
115633	2014-06-05	cif/ Updating files of 4510466, 4510467, 4510468, 4510469, 4510470, 4510471 Original log message: Adding full bibliography for 4510466--4510471.cif.	4510466.cif
110770	2014-04-20	cif/ Adding structures of 4510466 via cif-deposit CGI script.	4510466.cif