Crystallography Open Database

Information card for entry 7039889

Preview

Coordinates	7039889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H54 Mg N2 O2 P2
Calculated formula	C54 H54 Mg N2 O2 P2
SMILES	P(N1[Mg]([O]2CCCC2)([O]2CCCC2)N(P(c2ccccc2)c2ccccc2)[C@@H]2[C@@H]1C1c3c(C2c2c1cccc2)cccc3)(c1ccccc1)c1ccccc1.c1ccccc1
Title of publication	Chiral amino-phosphine and amido-phosphine complexes of Ir and Mg. Catalytic applications in olefin hydroamination.
Authors of publication	Schmid, Bernhard; Frieß, Sibylle; Herrera, Alberto; Linden, Anthony; Heinemann, Frank W.; Locke, Harald; Harder, Sjoerd; Dorta, Romano
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	30
Pages of publication	12028 - 12040
a	10.4127 ± 0.0003 Å
b	20.6503 ± 0.0003 Å
c	11.3111 ± 0.0003 Å
α	90°
β	113.247 ± 0.003°
γ	90°
Cell volume	2234.71 ± 0.11 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
185318 (current)	2016-08-07	cif/ Updating files of 7039888, 7039889, 7039890, 7039891 Original log message: Adding full bibliography for 7039888--7039891.cif.	7039889.cif
184377	2016-07-12	cif/ Adding structures of 7039888, 7039889, 7039890, 7039891 via cif-deposit CGI script.	7039889.cif