Crystallography Open Database

Information card for entry 4501311

Preview

Coordinates	4501311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 N6 O10
Calculated formula	C22 H24 N6 O10
SMILES	c12c(cccn2)c(c2c3c(c(cc2)NCCO)nccc3)ccc1NCCO.N(=O)(=O)O.O.N(=O)(=O)O.O
Title of publication	Acid Inclusion Properties of Helical Self-Assembly of a 5,5′-Biquinoline Derivative
Authors of publication	Kalita, Dipjyoti; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	11
Pages of publication	5131
a	14.64 ± 0.005 Å
b	20.521 ± 0.005 Å
c	8.322 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2500.2 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.2274
Residual factor for significantly intense reflections	0.1038
Weighted residual factors for significantly intense reflections	0.2092
Weighted residual factors for all reflections included in the refinement	0.245
Goodness-of-fit parameter for all reflections included in the refinement	1.274
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
179544 (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 4/50/13.	4501311.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501311.cif
34850	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4501311 via cif-deposit CGI script.	4501311.cif