Crystallography Open Database

Information card for entry 4501749

Preview

Coordinates	4501749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 Cu N12 O11
Calculated formula	C24 H22 Cu N12 O11
SMILES	C1(=O)c2cccc3C(=O)O[Cu]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.c1[nH+]c2c(c([nH]cn2)N)n1.c1nc2c(c(nc[nH]2)N)[nH+]1.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	9.6497 ± 0.0004 Å
b	18.7034 ± 0.0007 Å
c	17.8872 ± 0.0006 Å
α	90°
β	116.027 ± 0.002°
γ	90°
Cell volume	2900.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
179548 (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 4/50/17.	4501749.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501749.cif
36081	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501749 via cif-deposit CGI script.	4501749.cif