Crystallography Open Database

Information card for entry 1550018

Preview

Coordinates	1550018.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	XC7
Formula	C23 H24 Cl F Ir N
Calculated formula	C23 H24 Cl F Ir N
SMILES	[Ir]12345(Cl)([N](=Cc6c1cc(F)cc6)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Ir(iii)-catalyzed <i>ortho</i> C-H alkylations of (hetero)aromatic aldehydes using alkyl boron reagents.
Authors of publication	Chen, Xiao-Yang; Sorensen, Erik J.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	48
Pages of publication	8951 - 8956
a	9.2681 ± 0.0005 Å
b	10.4733 ± 0.0005 Å
c	10.8722 ± 0.0005 Å
α	82.9875 ± 0.0015°
β	85.2833 ± 0.0017°
γ	74.7986 ± 0.0016°
Cell volume	1009.4 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0251
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0474
Weighted residual factors for all reflections included in the refinement	0.0483
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228770 (current)	2019-11-17	cif/ Updating files of 1550018 Original log message: Adding full bibliography for 1550018.cif.	1550018.cif
211303	2018-10-04	cif/ Adding structures of 1550018 via cif-deposit CGI script.	1550018.cif