Crystallography Open Database

Information card for entry 2107481

Preview

Coordinates	2107481.cif
Original IUCr paper	HTML

Structure parameters

Formula	C14 H25 Br2 Fe N3 O P2
Calculated formula	C14 H25 Br2 Fe N3 O P2
SMILES	C([Fe]12(Br)([P](CC)(Nc3cccc([n]13)N[P]2(CC)CC)CC)Br)#[O]
Title of publication	Twinning of three Fe-PNP pincer complexes interpreted according to order‒disorder (OD) theory
Authors of publication	Bichler, Bernhard; Holzhacker, Christian; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl
Journal of publication	Acta Crystallographica Section B
Year of publication	2015
Journal volume	71
Journal issue	5
Pages of publication	524 - 534
a	9.2939 ± 0.0016 Å
b	11.7224 ± 0.0018 Å
c	18.307 ± 0.003 Å
α	90°
β	94.999 ± 0.01°
γ	90°
Cell volume	1986.9 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1767
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.61
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178107 (current)	2016-03-11	cif/ hkl/ Adding structures of 2107480, 2107481, 2107482 via cif-deposit CGI script.	2107481.cif