Crystallography Open Database

Information card for entry 7003277

Preview

Coordinates	7003277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H86 O10 Zn3
Calculated formula	C79 H86 O10 Zn3
SMILES	C[Zn]12([O]3C([C@@H]4[C@@H](C(c5ccccc5)(c5ccccc5)[O]5[Zn]6723[O](C([C@@H]2[C@@H](C(c3ccccc3)(c3ccccc3)[O]16)OC(C)(C)O2)(c1ccccc1)c1ccccc1)[Zn]57(C)[O]1CCCC1)OC(C)(C)O4)(c1ccccc1)c1ccccc1)[O]1CCCC1.Cc1ccccc1
Title of publication	TADDOLate complexes of zinc
Authors of publication	Datta, Simmi; Gamer, Michael T.; Roesky, Peter W.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	13
Pages of publication	1761 - 1764
a	12.6229 ± 0.0008 Å
b	22.6729 ± 0.0009 Å
c	12.8913 ± 0.0008 Å
α	90°
β	112.115 ± 0.005°
γ	90°
Cell volume	3418 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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
179736 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/32.	7003277.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003277.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003277.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003277.cif