Crystallography Open Database

Information card for entry 7048005

Preview

Coordinates	7048005.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Carbonyl(chloro)iodo[4-(4-nitrophenyl)butadiynyl]bis(triphenylphosphine)iridium(III)
Formula	C54 H42 Cl I Ir N O3 P2
Calculated formula	C54 H42 Cl I Ir N O3 P2
Title of publication	Selective synthesis of iridium(iii) end-capped polyynes by oxidative addition of 1-iodopolyynes to Vaska's complex.
Authors of publication	Pigulski, Bartłomiej; Jarszak, Agata; Szafert, Sławomir
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	47
Pages of publication	17046 - 17054
a	10.424 ± 0.003 Å
b	14.82 ± 0.005 Å
c	30.152 ± 0.009 Å
α	90°
β	94.81 ± 0.03°
γ	90°
Cell volume	4642 ± 2 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	0.1792
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	0.764
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
229684 (current)	2019-11-17	cif/ Updating files of 7048005 Original log message: Adding full bibliography for 7048005.cif.	7048005.cif
211864	2018-11-09	cif/ Adding structures of 7048005 via cif-deposit CGI script.	7048005.cif