Crystallography Open Database

Information card for entry 4335938

Preview

Coordinates	4335938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C109 H102 B2 Cu2 N10 O5.5
Calculated formula	C109 H102 B2 Cu2 N10 O5.5
Title of publication	Tuning Spin-Spin Coupling in Quinonoid-Bridged Dicopper(II) Complexes through Rational Bridge Variation
Authors of publication	David Schweinfurth; Marat M. Khusniyarov; Denis Bubrin; Stephan Hohloch; Cheng-Yong Su; Biprajit Sarkar
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10332 - 10339
a	11.572 ± 0.005 Å
b	17.606 ± 0.005 Å
c	23.8 ± 0.005 Å
α	97.797 ± 0.005°
β	100.695 ± 0.005°
γ	92.277 ± 0.005°
Cell volume	4710 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0669
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1794
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4335938.cif
101906	2014-02-19	cif/ Adding structures of 4335938 via cif-deposit CGI script.	4335938.cif