Crystallography Open Database

Information card for entry 7058142

Preview

Coordinates	7058142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38 Cl2 Co N8 O3.5
Calculated formula	C48 H37 Cl2 Co N8 O3.5
SMILES	[Co]1234([n]5c(c6[n]2cccc6)cc(cc5c2[n]1cccc2)c1c2ccccc2ncc1)[n]1c(c2[n]3cccc2)cc(cc1c1[n]4cccc1)c1c2c(ncc1)cccc2.[Cl-].[Cl-].O.O.O.O
Title of publication	Ligand dechelation effect on a [Co(tpy)2]2+ scaffold towards electro-catalytic proton and water reduction
Authors of publication	Majee, Karunamay; Padhi, Sumanta Kumar
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	9
Pages of publication	3856
a	8.9073 ± 0.0006 Å
b	12.9124 ± 0.0004 Å
c	21.2304 ± 0.0006 Å
α	94.018 ± 0.003°
β	100.907 ± 0.004°
γ	100.487 ± 0.004°
Cell volume	2343.79 ± 0.19 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.2005
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7058142.cif
224889	2019-11-08	cif/ Updating files of 7058142 Original log message: Adding full bibliography for 7058142.cif.	7058142.cif
213508	2019-02-06	cif/ Adding structures of 7058142 via cif-deposit CGI script.	7058142.cif