Crystallography Open Database

Information card for entry 4080782

Preview

Coordinates	4080782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H56 Fe N4 P2
Calculated formula	C50 H56 Fe N4 P2
SMILES	[C@H]12[C@@H](CCCC1)N(P(N2c1ccc(cc1)C)[c]12[cH]3[Fe]4567892([cH]1[cH]4[cH]37)[c]1([cH]9[cH]8[cH]6[cH]51)P1N([C@H]2[C@@H](CCCC2)N1c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Novel Bis(1,3,2-diazaphospholidine) Ligands for Asymmetric Catalysis
Authors of publication	Arribas, Inmaculada; Álvarez, Eleuterio; Pizzano, Antonio
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	9
Pages of publication	2497
a	11.4977 ± 0.0005 Å
b	19.2962 ± 0.0008 Å
c	9.6181 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2133.89 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178696 (current)	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 4/08/07.	4080782.cif
87283	2013-07-14	cif/ Adding structures of 4080782 via cif-deposit CGI script.	4080782.cif