Crystallography Open Database

Information card for entry 4501309

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Structure parameters

Formula	C22 H22 N4 O2
Calculated formula	C22 H22 N4 O2
SMILES	c12c(cccn2)c(c2c3c(c(cc2)NCCO)nccc3)ccc1NCCO
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	29.31 ± 0.014 Å
b	7.026 ± 0.003 Å
c	9.173 ± 0.004 Å
α	90°
β	106.564 ± 0.018°
γ	90°
Cell volume	1810.6 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	0.902
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4501309.cif
179544	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.	4501309.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501309.cif
34848	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4501309 via cif-deposit CGI script.	4501309.cif