Crystallography Open Database

Information card for entry 4087850

Preview

Coordinates	4087850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H35 Cl4 Fe O P3
Calculated formula	C44 H35 Cl4 Fe O P3
SMILES	[Fe]12([P](c3ccccc3)(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)(Cl)(Cl)C#[O].C(Cl)Cl
Title of publication	Photo- and Thermal Isomerization of (TP)Fe(CO)Cl2 [TP = Bis(2-diphenylphosphinophenyl)phenylphosphine]
Authors of publication	Li, Ping; de Bruin, Bas; Reek, Joost N. H.; Dzik, Wojciech I.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5009
a	10.7927 ± 0.0008 Å
b	17.8559 ± 0.0013 Å
c	21.3432 ± 0.0015 Å
α	90°
β	103.716 ± 0.002°
γ	90°
Cell volume	3995.8 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
237048 (current)	2019-11-24	cif/ Adding structures of 4087850 via cif-deposit CGI script.	4087850.cif