Crystallography Open Database

Information card for entry 7049261

Preview

Coordinates	7049261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 Cl F6 Ir N3 O P
Calculated formula	C31 H30 Cl 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	12.7553 ± 0.0006 Å
b	16.3267 ± 0.0008 Å
c	14.7234 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3066.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	7049261.cif
214058	2019-03-09	cif/ Adding structures of 7049259, 7049260, 7049261, 7049262 via cif-deposit CGI script.	7049261.cif