Crystallography Open Database

Information card for entry 7049777

Preview

Coordinates	7049777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H24 Br2 F3 Ir N4 O3 S
Calculated formula	C37 H24 Br2 F3 Ir N4 O3 S
Title of publication	Cleavage of acyclic diaminocarbene ligands at an iridium(iii) center. Recognition of a new reactivity mode for carbene ligands.
Authors of publication	Kinzhalov, Mikhail A.; Eremina, Anzhelika A.; Smirnov, Andrey S.; Suslonov, Vitalii V.; Kukushkin, Vadim Yu; Luzyanin, Konstantin V.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	22
Pages of publication	7571 - 7582
a	10.89737 ± 0.00011 Å
b	21.25955 ± 0.00019 Å
c	15.54005 ± 0.00014 Å
α	90°
β	95.706 ± 0.0008°
γ	90°
Cell volume	3582.37 ± 0.06 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223827 (current)	2019-11-07	cif/ Updating files of 7049777, 7049778, 7049779, 7049780, 7049781 Original log message: Adding full bibliography for 7049777--7049781.cif.	7049777.cif
214717	2019-04-23	cif/ Adding structures of 7049777, 7049778, 7049779, 7049780, 7049781 via cif-deposit CGI script.	7049777.cif