Crystallography Open Database

Information card for entry 4501753

Preview

Coordinates	4501753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 Mn N14 O19
Calculated formula	C30 H30 Mn N14 O19
SMILES	C1(=O)c2cccc3C(=O)O[Mn]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)(O1)[OH2].c1(=O)[nH+]c(cc[nH]1)N.c1(cc[nH]c(=O)[nH+]1)N.c1(cc[nH]c(=O)n1)N.c1(cc[nH]c(=O)n1)N.O.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	10.5913 ± 0.0004 Å
b	13.009 ± 0.0004 Å
c	16.502 ± 0.0005 Å
α	73.77 ± 0.002°
β	79.787 ± 0.002°
γ	73.752 ± 0.002°
Cell volume	2083.73 ± 0.12 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	0.0892
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.2155
Weighted residual factors for all reflections included in the refinement	0.2399
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	4501753.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501753.cif
36085	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501753 via cif-deposit CGI script.	4501753.cif