Crystallography Open Database

Information card for entry 4104652

Preview

Coordinates	4104652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H54 N2 O4 S2 Zn2
Calculated formula	C58 H54 N2 O4 S2 Zn2
SMILES	C[Zn]1[O]=[S@](N([C@H](/C(=C(\C)c2ccccc2)c2ccccc2)c2ccccc2)[Zn](C)[O]=[S@@](N1[C@@H](C(=C(C)\c1ccccc1)\c1ccccc1)c1ccccc1)(=O)c1ccccc1)(=O)c1ccccc1
Title of publication	Ni(0)-Catalyzed Formation of Azaaluminacyclopentenes via Azanickelacyclopentenes: A Unique Nickel/Aluminum Double Transmetalation Reaction
Authors of publication	Masato Ohashi; Osamu Kishizaki; Haruo Ikeda; Sensuke Ogoshi
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	9160 - 9161
a	11.6351 ± 0.0004 Å
b	17.7899 ± 0.0006 Å
c	12.3513 ± 0.0005 Å
α	90°
β	105.272 ± 0.0012°
γ	90°
Cell volume	2466.28 ± 0.16 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4104652.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104652.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104652.cif
29678	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104652 via cif-deposit CGI script.	4104652.cif