Crystallography Open Database

Information card for entry 4029731

Preview

Coordinates	4029731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H100 Ag2 F6 Ir2 N2 O8 P4 S2
Calculated formula	C64 H100 Ag2 F6 Ir2 N2 O8 P4 S2
SMILES	c12c(cc(cc2)C)[P](C(C)C)(C(C)C)[Ir]23(N1c1ccc(cc1[P]2(C(C)C)C(C)C)C)[Ag]1([O]=S(O[Ag]2([O]=S(O1)(=O)C(F)(F)F)[C@H](OC(C)(C)C)[Ir]142N(c2ccc(cc2[P]1(C(C)C)C(C)C)C)c1ccc(cc1[P]4(C(C)C)C(C)C)C)(=O)C(F)(F)F)[C@H]3OC(C)(C)C
Title of publication	Metal-ligand multiple bonds as frustrated Lewis pairs for C-H functionalization.
Authors of publication	Whited, Matthew T.
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2012
Journal volume	8
Pages of publication	1554 - 1563
a	13.8087 ± 0.0013 Å
b	18.1428 ± 0.0014 Å
c	15.5037 ± 0.0013 Å
α	90°
β	103.271 ± 0.003°
γ	90°
Cell volume	3780.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
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	0.0655
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0457
Weighted residual factors for all reflections included in the refinement	0.0478
Goodness-of-fit parameter for all reflections included in the refinement	1.977
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4029731.cif
120257	2014-07-14	cif/ Adding structures of 4029731 via cif-deposit CGI script.	4029731.cif