Crystallography Open Database

Information card for entry 4121120

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Structure parameters

Formula	C68.75 H78.5 B Cl1.5 N8 O4 Zn
Calculated formula	C68.75 H78.5 B Cl1.5 N8 O4 Zn
Title of publication	Superexchange Contributions to Distance Dependence of Electron Transfer/Transport: Exchange and Electronic Coupling in Oligo(para-Phenylene)- and Oligo(2,5-Thiophene)-Bridged Donor-Bridge-Acceptor Biradical Complexes
Authors of publication	Martin L. Kirk; David A. Shultz; Daniel E. Stasiw; Geoffrey F. Lewis; Guangbin Wang; Candice L. Brannen; Roger D. Sommer; Paul D. Boyle
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17144 - 17154
a	18.649 ± 0.005 Å
b	18.739 ± 0.004 Å
c	21.045 ± 0.006 Å
α	80.858 ± 0.009°
β	69.538 ± 0.014°
γ	86.514 ± 0.008°
Cell volume	6803 ± 3 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.1183
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2379
Weighted residual factors for all reflections included in the refinement	0.2579
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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