Crystallography Open Database

Information card for entry 4125396

Preview

Coordinates	4125396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 B Cl Ir N3 Si
Calculated formula	C27 H27 B Cl Ir N3 Si
SMILES	[Ir]1234(Cl)([n]5c(N6B1Nc1c6cccc1)cccc5)([Si](C)(C)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1
Title of publication	N,B-Bidentate Boryl Ligand-Supported Iridium Catalyst for Efficient Functional-Group-Directed C-H Borylation.
Authors of publication	Wang, Guanghui; Liu, Li; Wang, Hong; Ding, You-Song; Zhou, Jing; Mao, Shuai; Li, Pengfei
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	1
Pages of publication	91 - 94
a	11.047 ± 0.007 Å
b	11.047 ± 0.007 Å
c	42.43 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	5178 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0243
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0492
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections included in the refinement	1.287
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
193470 (current)	2017-03-04	cif/ Updating files of 4125395, 4125396 Original log message: Adding full bibliography for 4125395--4125396.cif.	4125396.cif
189625	2017-01-01	cif/ Adding structures of 4125396 via cif-deposit CGI script.	4125396.cif