Crystallography Open Database

Information card for entry 7022841

Preview

Coordinates	7022841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H122 K2 O6
Calculated formula	C114 H122 K2 O6
SMILES	[K]12Oc3c(cc(cc3C[O]1Cc1cc(cc(c1[OH]2)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1.Cc1ccccc1
Title of publication	Potassium, zinc, and magnesium complexes of a bulky OOO-tridentate bis(phenolate) ligand: synthesis, structures, and studies of cyclic ester polymerisation.
Authors of publication	Huang, Yong; Wang, Wei; Lin, Chu-Chieh; Blake, Matthew P.; Clark, Lawrence; Schwarz, Andrew D.; Mountford, Philip
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	25
Pages of publication	9313 - 9324
a	14.889 ± 0.003 Å
b	11.6 ± 0.002 Å
c	27.63 ± 0.006 Å
α	90°
β	100.77 ± 0.03°
γ	90°
Cell volume	4688 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0875
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179933 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/28.	7022841.cif
90359	2013-11-17	cif/ Adding structures of 7022841, 7022842, 7022843, 7022844 via cif-deposit CGI script.	7022841.cif