Crystallography Open Database

Information card for entry 1551911

1551910 << 1551911 >> 1551912

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Coordinates	1551911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 F3 Ir N O
Calculated formula	C28 H33 F3 Ir N O
SMILES	[Ir]12345(c6ccccc6C(=[O]1)NC(C)(C)C)(c1ccc(cc1)C(F)(F)F)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
Title of publication	Iridium-catalysed arylation of C-H bonds enabled by oxidatively induced reductive elimination
Authors of publication	Kwangmin Shin; Yoonsu Park; Mu-Hyun Baik; Sukbok Chang
Journal of publication	Nature Chemistry
Year of publication	2018
Journal volume	10
Pages of publication	218 - 224
a	15.215 ± 0.002 Å
b	11.5219 ± 0.0018 Å
c	29.439 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5160.8 ± 1.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0452
Weighted residual factors for all reflections included in the refinement	0.0492
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
216576 (current)	2019-06-26	cif/ Adding structures of 1551911 via cif-deposit CGI script.	1551911.cif