Crystallography Open Database

Information card for entry 4510469

Preview

Coordinates	4510469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N O5
Calculated formula	C12 H13 N O5
SMILES	O=C1C(=O)C([O-])=C1O.Oc1ccc(cc1)CC[NH3+]
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	6.019 ± 0.004 Å
b	7.217 ± 0.003 Å
c	26.878 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1167.6 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 2 21 21
Hall space group symbol	P 2bc 2
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
179651 (current)	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.	4510469.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.	4510469.cif
110773	2014-04-20	cif/ Adding structures of 4510469 via cif-deposit CGI script.	4510469.cif