Crystallography Open Database

Information card for entry 4500476

Preview

Coordinates	4500476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 Co N10 O8
Calculated formula	C14 H20 Co N10 O8
SMILES	c1nc(N)c2c(n1)n(cn2)CC(=O)O[Co](OC(=O)Cn1c2c(c(ncn2)N)nc1)([OH2])([OH2])([OH2])[OH2]
Title of publication	Crystallographic Signatures of Cobalt Coordination with Modified Adenine Nucleobase Containing Carboxyl Group Pendants
Authors of publication	Mishra, Ashutosh Kumar; Kumar, Jitendra; Khanna, Shruti; Verma, Sandeep
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	1623
a	7.01 ± 0.005 Å
b	7.988 ± 0.004 Å
c	9.281 ± 0.005 Å
α	86.344 ± 0.005°
β	83.185 ± 0.005°
γ	69.55 ± 0.003°
Cell volume	483.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0911
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.2147
Goodness-of-fit parameter for all reflections included in the refinement	1.18
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179535 (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 4/50/04.	4500476.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500476.cif
34511	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500476, 4500477, 4500478 via cif-deposit CGI script.	4500476.cif