Crystallography Open Database

Information card for entry 4107221

Preview

Coordinates	4107221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H57 Cl4 Cu2 N21 O16
Calculated formula	C78.008 H48 Cl4 Cu2 N21.004 O16
Title of publication	Reporting a Unique Example of Electronic Bistability Observed in the Form of Valence Tautomerism with a Copper(II) Helicate of a Redox-Active Nitrogenous Heterocyclic Ligand
Authors of publication	Nabanita Kundu; Manoranjan Maity; Pabitra Baran Chatterjee; Simon J. Teat; Akira Endo; Muktimoy Chaudhury
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20104 - 20107
a	23.4418 ± 0.0019 Å
b	12.9048 ± 0.001 Å
c	26.735 ± 0.002 Å
α	90°
β	90.821 ± 0.002°
γ	90°
Cell volume	8086.8 ± 1.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1681
Weighted residual factors for all reflections included in the refinement	0.1742
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107221.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107221.cif
54873	2012-04-30	cif/ Adding structures of 4107221 via cif-deposit CGI script.	4107221.cif