Crystallography Open Database

Information card for entry 4129722

Preview

Coordinates	4129722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H56 Br2 Cl2 N4 O2 Zn2
Calculated formula	C35 H56 Br2 Cl2 N4 O2 Zn2
SMILES	[Zn]123(Br)[O]4[Zn]56(Br)[O]3c3c7C[NH]2CC(C[NH]1Cc1c4c(C[NH]6CC(C[NH]5Cc3cc(c7)C(C)(C)C)(C)C)cc(c1)C(C)(C)C)(C)C.C(Cl)Cl
Title of publication	Greater than the Sum of Its Parts: A Heterodinuclear Polymerization Catalyst.
Authors of publication	Garden, Jennifer A.; Saini, Prabhjot K.; Williams, Charlotte K.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	48
Pages of publication	15078 - 15081
a	11.91397 ± 0.00013 Å
b	25.1896 ± 0.0003 Å
c	26.0022 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	7803.47 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0515
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
240390 (current)	2019-11-25	cif/ Adding structures of 4129722 via cif-deposit CGI script.	4129722.cif