Crystallography Open Database

Information card for entry 4506248

Preview

Coordinates	4506248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 N2 O5
Calculated formula	C20 H14 N2 O5
SMILES	c1(cc(ccc1N1C(=O)c2c(C1=O)cccc2)O)C(=O)[O-].[nH+]1ccccc1
Title of publication	Solid State Assemblies of Cyclic Imides Tethered Hydroxy Benzoic Acids with Pyridine and Quinoline: Toward the Formation of Channels and Cavities
Authors of publication	Singh, Devendra; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	3169
a	8.0305 ± 0.0003 Å
b	8.0978 ± 0.0004 Å
c	14.9519 ± 0.0009 Å
α	93.677 ± 0.003°
β	91.105 ± 0.003°
γ	117.764 ± 0.002°
Cell volume	857.27 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0408
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179598 (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 4/50/62.	4506248.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506248.cif
62209	2012-07-07	cif/ Adding structures of 4506248 via cif-deposit CGI script.	4506248.cif