Crystallography Open Database

Information card for entry 4085601

Preview

Coordinates	4085601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H38 Ir N2 O5 P2 S
Calculated formula	C44 H38 Ir N2 O5 P2 S
SMILES	[Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(N(S(=O)(=O)c1ccc(cc1)C)N(=O)=O)C#[O]
Title of publication	Iridium(I) Complexes of π-Acidic Carboxamides
Authors of publication	Bohle, D. Scott; Chua, Zhijie
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	6
Pages of publication	1074
a	11.5792 ± 0.0017 Å
b	17.291 ± 0.003 Å
c	20.476 ± 0.003 Å
α	90°
β	105.536 ± 0.002°
γ	90°
Cell volume	3949.8 ± 1.1 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	0.056
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
178745 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/56.	4085601.cif
134852	2015-04-04	cif/ Updating files of 4085598, 4085599, 4085600, 4085601, 4085602, 4085603, 4085604 Original log message: Adding full bibliography for 4085598--4085604.cif.	4085601.cif
133785	2015-03-11	cif/ Adding structures of 4085598, 4085599, 4085600, 4085601, 4085602, 4085603, 4085604 via cif-deposit CGI script.	4085601.cif