Crystallography Open Database

Information card for entry 4027114

Preview

Coordinates	4027114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H33 Fe N3 P2
Calculated formula	C38 H33 Fe N3 P2
SMILES	[Fe]12345678([c]9(n%10nncc%10P(c%10ccccc%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)[C@H](P(c1ccccc1)c1ccccc1)C)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Rhodium-Catalyzed Enantioselective Hydrogenation of Unsaturated Phosphonates by Click Ferrophos Ligands
Authors of publication	Takashi Konno; Kenta Shimizu; Kenichi Ogata; Shin-ichi Fukuzawa
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3318 - 3324
a	10.0888 ± 0.0017 Å
b	16.229 ± 0.003 Å
c	19.287 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3157.9 ± 1 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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 significantly intense reflections	0.0406
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	0.805
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027114.cif
81182	2013-04-14	cif/ Adding structures of 4027114 via cif-deposit CGI script.	4027114.cif