Crystallography Open Database

Information card for entry 7049262

Preview

Coordinates	7049262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H42 Br0.13 Cl0.87 F6 Ir N3 O P
Calculated formula	C38 H42 Br0.13 Cl0.87 F6 Ir N3 O P
Title of publication	N-Methylation of ortho-substituted aromatic amines with methanol catalyzed by 2-arylbenzo[d]oxazole NHC-Ir(iii) complexes.
Authors of publication	Huang, Shuang; Hong, Xi; Cui, He-Zhen; Zhou, Quan; Lin, Yue-Jian; Hou, Xiu-Feng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	15
Pages of publication	5072 - 5082
a	10.9323 ± 0.0004 Å
b	20.3254 ± 0.0007 Å
c	17.54 ± 0.0006 Å
α	90°
β	106.666 ± 0.001°
γ	90°
Cell volume	3733.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	9
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	0.0329
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224392 (current)	2019-11-08	cif/ Updating files of 7049259, 7049260, 7049261, 7049262 Original log message: Adding full bibliography for 7049259--7049262.cif.	7049262.cif
214058	2019-03-09	cif/ Adding structures of 7049259, 7049260, 7049261, 7049262 via cif-deposit CGI script.	7049262.cif