Crystallography Open Database

Information card for entry 1546664

Preview

Coordinates	1546664.cif
Structure factors	1546664.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Chloridocarbonyl{(1<i>S</i>,2<i>S</i>)-<i>N</i>-[2-(diphenylphosphanyl)ethyl]-<i>N</i>'-[2-(dicyclohexylphosphanyl)ethylidenyl]-1,2-diphenylethane-1,2-diamine}iron(II) tetraphenylborate
Formula	C67 H72 B Br Fe N2 O P2
Calculated formula	C67 H72 B Br Fe N2 O P2
SMILES	[Fe]123(Br)([P](CC[NH]2[C@H]([C@@H]([N]3=CC[P]1(C1CCCCC1)C1CCCCC1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Bromidocarbonyl{(1<i>S</i>,2<i>S</i>)-<i>N</i>-[2-(dicyclohexylphosphanyl)ethylidenyl]-<i>N</i>'-[2-(diphenylphosphanyl)ethyl]-1,2-diphenylethane-1,2-diamine}iron(II) tetraphenylborate
Authors of publication	Smith, Samantha A. M.; Lough, Alan J.; Morris, Robert H.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	3
Pages of publication	x170452
a	12.8083 ± 0.0008 Å
b	14.637 ± 0.001 Å
c	18.9082 ± 0.0012 Å
α	106.916 ± 0.002°
β	98.406 ± 0.002°
γ	110.635 ± 0.002°
Cell volume	3048.9 ± 0.4 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	8
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0892
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	Yes

Version history

Revision	Date	Message	Files
199258 (current)	2017-07-25	cif/ hkl/ Adding structures of 1546664 via cif-deposit CGI script.	1546664.cif 1546664.hkl