Crystallography Open Database

Information card for entry 4129617

Preview

Coordinates	4129617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H74 Cl4 F6 Ir4 N4 O11 S2
Calculated formula	C49 H64 Cl4 F6 Ir4 N4 O10 S2
SMILES	[Ir]12345(OC6c7[n]([Ir]89%10%11([N]=6O1)(Cl)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)cc1[n]([Ir]689%10(Cl)([N]%11=C1O[Ir]1%12%13%14(O%11)[c]%11([c]1([c]%12([c]%13([c]%14%11C)C)C)C)C)[c]1([c]%10([c]9([c]8([c]61C)C)C)C)C)c7)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.C(Cl)Cl
Title of publication	Rational Design of Polynuclear Organometallic Assemblies from a Simple Heteromultifunctional Ligand.
Authors of publication	Zhang, Long; Lin, Yue-Jian; Li, Zhen-Hua; Jin, Guo-Xin
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	42
Pages of publication	13670 - 13678
a	28.391 ± 0.004 Å
b	12.7043 ± 0.0017 Å
c	37.273 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	13444 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.0841
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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
240302 (current)	2019-11-25	cif/ Adding structures of 4129616, 4129617, 4129618, 4129619 via cif-deposit CGI script.	4129617.cif