Crystallography Open Database

Information card for entry 4501754

Preview

Coordinates	4501754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 Ce N9 O16
Calculated formula	C29 H25 Ce N9 O16
SMILES	C1(=O)c2cccc3[n]2[Ce]2456(O1)(OC(=O)c1cccc(C(=O)O5)[n]21)(OC(=O)c1cccc(C(=O)O6)[n]41)OC3=O.[nH+]1c(=O)[nH]ccc1N.[nH+]1c(=O)[nH]ccc1N.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	15.9668 ± 0.0004 Å
b	17.7252 ± 0.0004 Å
c	11.5612 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3271.99 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
268283 (current)	2021-08-30	cif/4: Fixing Z values and formulae	4501754.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.	4501754.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501754.cif
36086	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501754 via cif-deposit CGI script.	4501754.cif