Crystallography Open Database

Information card for entry 4508391

Preview

Coordinates	4508391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H7 N7 O5
Calculated formula	C6 H7 N7 O5
SMILES	O=C1NC(=O)NC(=O)C1=NO.O.n1(N)cnnc1
Title of publication	On the application of the organic barbiturates as NLO materials
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Crystal Growth and Design
Year of publication	2010
Journal volume	10
Pages of publication	2470 - 2474
a	6.8634 ± 0.0019 Å
b	8.126 ± 0.002 Å
c	10.584 ± 0.003 Å
α	82.58 ± 0.009°
β	71.724 ± 0.009°
γ	66.004 ± 0.009°
Cell volume	512.1 ± 0.2 Å³
Cell temperature	199 ± 2 K
Ambient diffraction temperature	199 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1425
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	1.17
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
179619 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/83.	4508391.cif
91917	2013-12-19	cif/4/50/83/ Fixing bibliographies for CIFs 4508383-4508391: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	4508391.cif
91389	2013-12-13	cif/ Adding structures of 4508391 via cif-deposit CGI script.	4508391.cif