Crystallography Open Database

Information card for entry 4082446

Preview

Coordinates	4082446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H51 Mg N2 O1.5 P
Calculated formula	C44 H51 Mg N2 O1.5 P
SMILES	[N]1(=P(c2ccccc2)(C=C(N([Mg]1(CCCC)[O]1CCCC1)c1c(C)cccc1C)c1ccccc1)c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Phosphinimino-amino Magnesium Complexes: Synthesis and Catalysis of Heteroselective ROP ofrac-Lactide
Authors of publication	Xie, Hongyan; Mou, Zehuai; Liu, Bo; Li, Ping; Rong, Weifeng; Li, Shihui; Cui, Dongmei
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	3
Pages of publication	722
a	39.019 ± 0.003 Å
b	11.2498 ± 0.0007 Å
c	18.4868 ± 0.0012 Å
α	90°
β	112.743 ± 0.001°
γ	90°
Cell volume	7483.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1022
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
268283 (current)	2021-08-30	cif/4: Fixing Z values and formulae	4082446.cif
178713	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/24.	4082446.cif
104407	2014-03-11	cif/ Adding structures of 4082446, 4082447, 4082448, 4082449, 4082450 via cif-deposit CGI script.	4082446.cif