Crystallography Open Database

Information card for entry 4085390

Preview

Coordinates	4085390.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	complex_13
Chemical name	[(tBu)4(POCOP)Ir(CO)2(H)]BF4
Formula	C25 H42 B Cl2 F4 Ir O4 P2
Calculated formula	C25 H42 B Cl2 F4 Ir O4 P2
Title of publication	The Importance of Steric Factors in Iridium Pincer Complexes
Authors of publication	Goldberg, Jonathan M.; Wong, Gene W.; Brastow, Kenzie E.; Kaminsky, Werner; Goldberg, Karen I.; Heinekey, D. Michael
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	4
Pages of publication	753
a	11.313 ± 0.002 Å
b	20.531 ± 0.004 Å
c	14.041 ± 0.002 Å
α	90°
β	105.506 ± 0.008°
γ	90°
Cell volume	3142.6 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0169
Residual factor for significantly intense reflections	0.0147
Weighted residual factors for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.0377
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178742 (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 4/08/53.	4085390.cif
132964	2015-03-04	cif/ Updating files of 4085383, 4085384, 4085385, 4085386, 4085387, 4085388, 4085389, 4085390 Original log message: Adding full bibliography for 4085383--4085390.cif.	4085390.cif
130848	2015-02-04	cif/ Adding structures of 4085383, 4085384, 4085385, 4085386, 4085387, 4085388, 4085389, 4085390 via cif-deposit CGI script.	4085390.cif