Crystallography Open Database

Information card for entry 4125395

Preview

Coordinates	4125395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 B Cl Ir N3 Si
Calculated formula	C31 H33 B Cl Ir N3 Si
SMILES	[Ir]1234([n]5ccccc5N5B1Nc1c6c5cccc6ccc1)([Si](C)(C)c1ccccc1)([CH]1=[CH]2CC[CH]3=[CH]4CC1)Cl
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	15.571 ± 0.0011 Å
b	27.889 ± 0.0019 Å
c	13.1594 ± 0.0009 Å
α	90°
β	93.496 ± 0.001°
γ	90°
Cell volume	5704 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0258
Residual factor for significantly intense reflections	0.02
Weighted residual factors for significantly intense reflections	0.0469
Weighted residual factors for all reflections included in the refinement	0.0493
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
252331 (current)	2020-05-25	cif/4 Fixing some Z values and formulae	4125395.cif
193470	2017-03-04	cif/ Updating files of 4125395, 4125396 Original log message: Adding full bibliography for 4125395--4125396.cif.	4125395.cif
189624	2017-01-01	cif/ Adding structures of 4125395 via cif-deposit CGI script.	4125395.cif