Crystallography Open Database

Information card for entry 1553603

Preview

Coordinates	1553603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H46 B F24 Ir N O P
Calculated formula	C71 H46 B F24 Ir N O P
SMILES	[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c1(ccccc1)[P]1(c2ccccc2)c2ccccc2c2ccccc2[C@H]2COC(C(C)(C)C)=[N]2[Ir]2341[CH]1=[CH]3C=C[CH]4=[CH]2C=C1
Title of publication	Iridium catalysts with modular axial-unfixed biphenyl phosphine‒oxazoline ligands: asymmetric hydrogenation of α,β-unsaturated carboxylic acids
Authors of publication	Wang, Qian; Zhang, Zongpeng; Chen, Caiyou; Yang, Hailong; Han, Zhengyu; Dong, Xiu-Qin; Zhang, Xumu
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	4
Pages of publication	627
a	12.2302 ± 0.0009 Å
b	15.3106 ± 0.0011 Å
c	36.571 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6848 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
235193 (current)	2019-11-23	cif/ Adding structures of 1553603 via cif-deposit CGI script.	1553603.cif