Crystallography Open Database

Information card for entry 4114198

Preview

Coordinates	4114198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C113.37 H126.74 B2 Cl4.74 N12 O4 Zn2
Calculated formula	C114 H128 B2 Cl6 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	19.2443 ± 0.0016 Å
b	25.525 ± 0.002 Å
c	24.118 ± 0.003 Å
α	90°
β	108.666 ± 0.01°
γ	90°
Cell volume	11224 ± 2 Å³
Cell temperature	148 K
Ambient diffraction temperature	148 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.092
Residual factor for significantly intense reflections	0.091
Weighted residual factors for all reflections	0.091
Weighted residual factors for significantly intense reflections	0.09
Goodness-of-fit parameter for significantly intense reflections	1.55
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
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.	4114198.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	4114198.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114198.cif
67481	2012-09-26	cif/ Adding structures of 4114198 via cif-deposit CGI script.	4114198.cif