Crystallography Open Database

Information card for entry 1566164

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Coordinates	1566164.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{2-[(2R)-1-Methylpyrrolidin-2-yl]-(1R)-ferrocenyl diphenylphosphine}
Formula	C27 H28 Fe N P
Calculated formula	C27 H28 Fe N P
SMILES	[C@@H]1(CCCN1C)[c]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)P(c1ccccc1)c1ccccc1
Title of publication	The preparation of ferrocene-containing phosphinamine ligands possessing central and planar chirality and their application in palladium-catalysed allylic substitution
Authors of publication	Meaney, Keith; Goddard, Richard; Bronger, Raymond P.J.; Guiry, Patrick J.
Journal of publication	Tetrahedron
Year of publication	2021
Journal volume	90
Pages of publication	132088
a	8.9001 ± 0.0004 Å
b	14.5614 ± 0.0007 Å
c	17.2157 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2231.12 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0597
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
272270 (current)	2022-01-27	cif/ Adding structures of 1566164, 1566165 via cif-deposit CGI script.	1566164.cif