Crystallography Open Database

Information card for entry 1544245

Preview

Coordinates	1544245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H40 Cl2 N4 O9 Zn2
Calculated formula	C25 H40 Cl2 N4 O9 Zn2
SMILES	[Zn]1234([n]5c(C)cc(C)n5C(C(C(C)(C)C)O2)n2c(C)cc(C)[n]12)[O]([Zn]([O]=C(C)O3)(OC(C)=[O]4)[OH]C(=O)C)C(=O)C.ClCCl
Title of publication	Ring-opening copolymerisation of cyclohexene oxide and carbon dioxide catalysed by scorpionate zinc complexes
Authors of publication	Martínez, Javier; Castro-Osma, José A.; Lara-Sánchez, Agustín; Otero, Antonio; Fernández-Baeza, Juan; Tejeda, Juan; Sánchez-Barba, Luis F.; Rodríguez-Diéguez, Antonio
Journal of publication	Polym. Chem.
Year of publication	2016
Journal volume	7
Journal issue	42
Pages of publication	6475
a	20.1218 ± 0.001 Å
b	15.6745 ± 0.0007 Å
c	21.2107 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	6689.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
188321 (current)	2016-11-08	cif/ Updating files of 1544245 Original log message: Adding full bibliography for 1544245.cif.	1544245.cif
186930	2016-10-05	cif/ Adding structures of 1544245 via cif-deposit CGI script.	1544245.cif