Crystallography Open Database

Information card for entry 4114199

Preview

Coordinates	4114199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C113.5 H141 B2 Cl N12 O4 Zn2
Calculated formula	C113 H140 B2 N12 O4 Zn2
Title of publication	Trends in Exchange Coupling for Trimethylenemethane-Type Bis(semiquinone) Biradicals and Correlation of Magnetic Exchange with Mixed Valency for Cross-Conjugated Systems
Authors of publication	David A. Shultz; Rosario M. Fico; Scot H. Bodnar; R. Krishna Kumar; Kira E. Vostrikova; Jeff W. Kampf; Paul D. Boyle
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11761 - 11771
a	18.2397 ± 0.0013 Å
b	18.3714 ± 0.0014 Å
c	18.363 ± 0.0013 Å
α	81.61 ± 0.004°
β	67.429 ± 0.003°
γ	70.397 ± 0.003°
Cell volume	5351.6 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1488
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2151
Weighted residual factors for all reflections included in the refinement	0.244
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 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.	4114199.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114199.cif
67482	2012-09-26	cif/ Adding structures of 4114199 via cif-deposit CGI script.	4114199.cif