Crystallography Open Database

Information card for entry 4321715

Preview

Coordinates	4321715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H69 B N8 O4 Zn
Calculated formula	C56 H69 B N8 O4 Zn
SMILES	[Zn]123(Oc4c(cc(cc4O1)C1=N(=O)C(C(C)(C)[N]1=O)(C)C)C(C)(C)C)[n]1c(cc(C)n1[BH](n1c(C)cc(c4ccc(cc4)C(C)C)[n]21)n1c(C)cc(c2ccc(cc2)C(C)C)[n]31)c1ccc(cc1)C(C)C
Title of publication	Synthesis and Structure of a Complex Having a Quartet Ground State with Three Entirely Different Spin Carriers: Nitronyl Nitroxide, o-Semiquinone, and CuII
Authors of publication	David A. Shultz; Scot H. Bodnar; Kira E. Vostrikova; Jeff W. Kampf
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	6091 - 6093
a	12.5781 ± 0.0012 Å
b	17.7408 ± 0.0017 Å
c	24.44 ± 0.002 Å
α	90°
β	98.24 ± 0.002°
γ	90°
Cell volume	5397.4 ± 0.9 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	6
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	0.1283
Residual factor for significantly intense reflections	0.0952
Weighted residual factors for significantly intense reflections	0.177
Weighted residual factors for all reflections included in the refinement	0.1907
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179320 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/17.	4321715.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321715.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321715.cif
19481	2011-05-09	../uploads/cif-deposit/cod/cif Adding structures of 4321715 via cif-deposit CGI script.	4321715.cif