Crystallography Open Database

Information card for entry 4501751

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Structure parameters

Formula	C22 H28 Cu N8 O15
Calculated formula	C22 H28 Cu N8 O15
SMILES	[Cu]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.O=C1NC(=CC=[NH+]1)N.O=C1[NH+]=CC=C(N1)N.O.O.O.O.O
Title of publication	Protonated Adenine and Cytosine Ribbons Stabilized by Dipicolinato Metal Frameworks
Authors of publication	Das, Babulal; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	7
Pages of publication	3242
a	9.4706 ± 0.0004 Å
b	11.8131 ± 0.0004 Å
c	13.4429 ± 0.0005 Å
α	77.635 ± 0.002°
β	84.664 ± 0.002°
γ	82.454 ± 0.002°
Cell volume	1453.07 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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.	4501751.cif
179548	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 4/50/17.	4501751.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501751.cif
36083	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501751 via cif-deposit CGI script.	4501751.cif