Crystallography Open Database

Information card for entry 4501750

Preview

Coordinates	4501750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 Mn N12 O11
Calculated formula	C24 H18 Mn N12 O11
SMILES	C1(=O)c2cccc3C(=O)O[Mn]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.c1nc(c2c([nH]1)nc[nH+]2)N.c1[nH]c(c2c(n1)[nH+]cn2)N.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	9.707 ± 0.002 Å
b	18.695 ± 0.003 Å
c	17.37 ± 0.003 Å
α	90°
β	112.008 ± 0.014°
γ	90°
Cell volume	2922.5 ± 1 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	0.1029
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.1803
Weighted residual factors for all reflections included in the refinement	0.2491
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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.	4501750.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501750.cif
36082	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501750 via cif-deposit CGI script.	4501750.cif