Crystallography Open Database

Information card for entry 4115068

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Coordinates	4115068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C111 H123 B2 Cl6 N12 O4 Zn2
Calculated formula	C111 H123 B2 Cl6 N12 O4 Zn2
Title of publication	Singlet-Triplet Gap in Triplet Ground-State Biradicals Is Modulated by Substituent Effects
Authors of publication	David A. Shultz; Scot H. Bodnar; Hyoyoung Lee; Jeff W. Kampf; Christopher D. Incarvito; Arnold L. Rheingold
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	10054 - 10061
a	12.688 ± 0.005 Å
b	12.987 ± 0.005 Å
c	33.514 ± 0.012 Å
α	99.258 ± 0.006°
β	92.264 ± 0.007°
γ	97.887 ± 0.006°
Cell volume	5388 ± 4 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 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	0.1257
Residual factor for significantly intense reflections	0.0973
Weighted residual factors for significantly intense reflections	0.2643
Weighted residual factors for all reflections included in the refinement	0.288
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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