Crystallography Open Database

Information card for entry 1540744

Preview

Coordinates	1540744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 Ag2 F12 Ir2 N2 O10
Calculated formula	C44 H46 Ag2 F12 Ir2 N2 O10
SMILES	[Ir]12345([O]([Ag]67[Ag]([O]([Ir]89%10%11%12([N](O)=C(c%13ccccc%12%13)C)[c]%12([c]8([c]9([c]%10([c]%11%12C)C)C)C)C)C(=O)C(F)(F)F)([O]=C(O7)C(F)(F)F)OC(=[O]6)C(F)(F)F)C(=O)C(F)(F)F)([N](O)=C(c6c3cccc6)C)[c]3([c]1(C)[c]4([c]5([c]23C)C)C)C
Title of publication	Ir(III)-Catalyzed Synthesis of Isoquinoline N-Oxides from Aryloxime and α-Diazocarbonyl Compounds.
Authors of publication	Phatake, Ravindra S.; Patel, Pitambar; Ramana, Chepuri V.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	292 - 295
a	13.0925 ± 0.00009 Å
b	11.3675 ± 0.00008 Å
c	17.0939 ± 0.00012 Å
α	90°
β	90.408 ± 0.001°
γ	90°
Cell volume	2544 ± 0.03 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0462
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175820 (current)	2016-02-04	cif/ Updating files of 1540743, 1540744, 1540745 Original log message: Adding full bibliography for 1540743--1540745.cif.	1540744.cif
171835	2016-01-01	cif/ Adding structures of 1540744 via cif-deposit CGI script.	1540744.cif