Crystallography Open Database

Information card for entry 7039075

Preview

Coordinates	7039075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 Fe P
Calculated formula	C33 H33 Fe P
SMILES	[Fe]12345678(P9[C]8(=[CH]6[C]2(=[CH]1C9c1ccccc1)c1ccccc1)c1ccccc1)[c]1([c]3([c]7([c]4([c]51C)C)C)C)C
Title of publication	Reaction of a 2,4,6-triphenylphosphinine ferrate anion with electrophiles: a new route to phosphacyclohexadienyl complexes.
Authors of publication	Hoidn, Christian M.; Wolf, Robert
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	21
Pages of publication	8875 - 8884
a	10.68583 ± 0.0001 Å
b	12.90255 ± 0.00008 Å
c	19.40989 ± 0.00015 Å
α	90°
β	103.817 ± 0.0008°
γ	90°
Cell volume	2598.69 ± 0.04 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	4
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	0.0314
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185432 (current)	2016-08-07	cif/ Updating files of 7039074, 7039075, 7039076, 7039077, 7039078, 7039079, 7039080 Original log message: Adding full bibliography for 7039074--7039080.cif.	7039075.cif
182335	2016-04-28	cif/ Adding structures of 7039074, 7039075, 7039076, 7039077, 7039078, 7039079, 7039080 via cif-deposit CGI script.	7039075.cif