Crystallography Open Database

Information card for entry 1505789

Preview

Coordinates	1505789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H64 Hf N2 O4
Calculated formula	C42 H64 Hf N2 O4
SMILES	[Hf]123(Oc4c(cc(cc4C[N]1(Cc1[n]3cccc1)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(OC(C)C)OC(C)C
Title of publication	Group 4 Complexes with Aminebisphenolate Ligands and Their Application for the Ring Opening Polymerization of Cyclic Esters
Authors of publication	Chmura, Amanda J.; Davidson, Matthew G.; Jones, Matthew D.; Lunn, Matthew D.; Mahon, Mary F.; Johnson, Anthony F.; Khunkamchoo, Prasert; Roberts, Sian L.; Wong, Stephen S. F.
Journal of publication	Macromolecules
Year of publication	2006
Journal volume	39
Journal issue	21
Pages of publication	7250
a	11.1038 ± 0.0002 Å
b	20.2199 ± 0.0003 Å
c	18.9272 ± 0.0003 Å
α	90°
β	97.343 ± 0.001°
γ	90°
Cell volume	4214.64 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0649
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505789.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505789.cif
47739	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505784, 1505785, 1505786, 1505787, 1505788, 1505789, 1505790 via cif-deposit CGI script.	1505789.cif