Crystallography Open Database

Information card for entry 4315842

Preview

Coordinates	4315842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 Cl5 Fe N3 P3
Calculated formula	C12 H9 Cl5 Fe N3 P3
SMILES	C(#C[c]12[cH]3[cH]4[cH]5[Fe]6789134([cH]1[cH]6[cH]7[cH]9[cH]81)[cH]25)P1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)Cl
Title of publication	Synthesis and Reactions of Ethynylferrocene-Derived Fluoro- and Chlorocyclotriphosphazenes
Authors of publication	Karunesh Keshav; Nem Singh; Anil J. Elias
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	5753 - 5765
a	8.106 ± 0.0013 Å
b	9.3159 ± 0.0015 Å
c	13.322 ± 0.002 Å
α	90°
β	105.453 ± 0.002°
γ	90°
Cell volume	969.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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