Crystallography Open Database

Information card for entry 1557983

Preview

Coordinates	1557983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H33 Br Ir N3 O
Calculated formula	C23 H33 Br Ir N3 O
SMILES	C1(N(C=CN1Cc1cccc(COC)n1)C(C)(C)C)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Br
Title of publication	Effective N-methylation of nitroarenes with methanol catalyzed by a functionalized NHC-based iridium catalyst: a green approach to N-methyl amines
Authors of publication	González-Lainez, Miguel; Jiménez, M. Victoria; Passarelli, Vincenzo; Pérez-Torrente, Jesús J.
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	10
Pages of publication	3458 - 3467
a	8.5663 ± 0.0003 Å
b	11.0966 ± 0.0004 Å
c	24.1272 ± 0.0009 Å
α	90°
β	98.595 ± 0.001°
γ	90°
Cell volume	2267.7 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0236
Weighted residual factors for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.0514
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
257206 (current)	2020-10-06	cif/ Updating files of 1557983, 1557984 Original log message: Adding full bibliography for 1557983--1557984.cif.	1557983.cif
252670	2020-06-05	cif/ Updating files of 1557983, 1557984 Original log message: Adding full bibliography for 1557983--1557984.cif.	1557983.cif
251384	2020-05-02	cif/ Adding structures of 1557983, 1557984 via cif-deposit CGI script.	1557983.cif