Crystallography Open Database

Information card for entry 4111958

4111957 << 4111958 >> 4111959

Preview

Coordinates	4111958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H62 N3 Na O Zn
Calculated formula	C36 H62 N3 Na O Zn
SMILES	C(C)(C)(C)[Zn]([N]12C(CCCC1(C)C)(C)C)[O](C(=C1C=CC(C=C1)C(C)(C)C)c1ccccc1)[Na]12[N](C)(C)CC[N]1(C)(C)
Title of publication	Trapping, Stabilization, and Characterization of an Enolate Anion of a 1,6-Adduct of Benzophenone Chelated by a Sodium Alkylamidozincate Cation
Authors of publication	Eva Hevia; Gordon W. Honeyman; Alan R. Kennedy; Robert E. Mulvey
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	13106 - 13107
a	20.2268 ± 0.0003 Å
b	20.8583 ± 0.0005 Å
c	19.3017 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	8143.3 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0944
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178890 (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 4/11/19.	4111958.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111958.cif
63573	2012-08-03	cif/ Adding structures of 4111958 via cif-deposit CGI script.	4111958.cif