Crystallography Open Database

Information card for entry 4114249

Preview

Coordinates	4114249.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zn(OEP)(py)2
Formula	C46 H54 N6 Zn
Calculated formula	C46 H54 N6 Zn
SMILES	c12=Cc3c(c(c4=Cc5c(c(c6n5[Zn]5(n2c(=Cc2c(c(c(=C6)[n]52)CC)CC)c(c1CC)CC)([n]1ccccc1)([n]34)[n]1ccccc1)CC)CC)CC)CC
Title of publication	Crystal Environments Probed by EPR Spectroscopy. Variations in the EPR Spectra of CoII(octaethylporphyrin) Doped in Crystalline Diamagnetic Hosts and a Reassessment of the Electronic Structure of Four-Coordinate Cobalt(II)
Authors of publication	Andrew Ozarowski; Hon Man Lee; Alan L. Balch
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12606 - 12614
a	9.8564 ± 0.0009 Å
b	10.3391 ± 0.001 Å
c	10.4252 ± 0.0011 Å
α	98.97 ± 0.005°
β	90.724 ± 0.004°
γ	114.565 ± 0.005°
Cell volume	950.87 ± 0.17 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
178913 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42.	4114249.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114249.cif
67535	2012-09-28	cif/ Adding structures of 4114249 via cif-deposit CGI script.	4114249.cif