Crystallography Open Database

Information card for entry 4032360

Preview

Coordinates	4032360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H24 Cl3 Fe O4 P
Calculated formula	C32 H24 Cl3 Fe O4 P
SMILES	[c]12([c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)OC)P1(=O)Oc2c(c3c(cc2)cccc3)c2c(ccc3ccccc23)O1.C(Cl)(Cl)Cl
Title of publication	Reactivity of Ferrocenyl Phosphates Bearing (Hetero-)Aromatics and [3]Ferrocenophanes toward Anionic Phospho-Fries Rearrangements
Authors of publication	Korb, Marcus; Lehrich, Steve W.; Lang, Heinrich
Journal of publication	The Journal of Organic Chemistry
Year of publication	2017
a	10.4155 ± 0.0003 Å
b	11.6395 ± 0.0004 Å
c	23.3299 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2828.31 ± 0.19 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
194064 (current)	2017-03-08	cif/ Adding structures of 4032351, 4032352, 4032353, 4032354, 4032355, 4032356, 4032357, 4032358, 4032359, 4032360, 4032361, 4032362, 4032363, 4032364, 4032365, 4032366, 4032367, 4032368, 4032369 via cif-deposit CGI script.	4032360.cif