Crystallography Open Database

Information card for entry 7111749

Preview

Coordinates	7111749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H51 Fe5 P5
Calculated formula	C56 H51 Fe5 P5
SMILES	p1(p(p(p(p1[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61.c1ccccc1
Title of publication	Stoichiometric and catalytic Sn-mediated dehydrocoupling of primary phosphines
Authors of publication	Naseri, Vesal; Less, Robert J.; Mulvey, Robert E.; McPartlin, Mary; Wright, Dominic S.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	27
Pages of publication	5000 - 5002
a	10.8588 ± 0.0001 Å
b	24.6233 ± 0.0002 Å
c	36.4979 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	9758.79 ± 0.14 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180231 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111749.cif
96763	2014-01-29	cif/ Adding structures of 7111748, 7111749, 7111750 via cif-deposit CGI script.	7111749.cif