Crystallography Open Database

Information card for entry 4089107

Preview

Coordinates	4089107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H43 Br2 Fe2 N P2
Calculated formula	C38 H43 Br2 Fe2 N P2
SMILES	Br[Fe]1([P]([c]23[c]4(C=[N]1[C@H](C)[C@H](P(c1ccccc1)c1ccccc1)c1ccccc1)[Fe]1567892([cH]3[cH]7[cH]46)[cH]2[cH]1[cH]5[cH]9[cH]82)(C(C)C)C(C)C)Br
Title of publication	Iron(II) Complexes Containing Chiral Unsymmetrical PNP′ Pincer Ligands: Synthesis and Application in Asymmetric Hydrogenations
Authors of publication	Zirakzadeh, Afrooz; Kirchner, Karl; Roller, Alexander; Stöger, Berthold; Widhalm, Michael; Morris, Robert H.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	21
Pages of publication	3781
a	9.5717 ± 0.0006 Å
b	13.1857 ± 0.0008 Å
c	15.5566 ± 0.0009 Å
α	100.365 ± 0.002°
β	95.972 ± 0.002°
γ	107.632 ± 0.002°
Cell volume	1814.11 ± 0.19 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0494
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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
237990 (current)	2019-11-24	cif/ Adding structures of 4089107, 4089108 via cif-deposit CGI script.	4089107.cif