Crystallography Open Database

Information card for entry 4032362

Preview

Coordinates	4032362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 Fe3 O8 P2
Calculated formula	C30 H24 Fe3 O8 P2
SMILES	[c]123[cH]4[cH]5[Fe]6789%1024([cH]1[cH]5%10)[c]1([cH]6[cH]7[cH]8[cH]91)OP(=O)(O3)O[c]12[Fe]3456789([cH]%10[cH]3[c]4(OP3(=O)O[c]4%11[cH]%12[cH]%13[cH]%14[cH]4[Fe]4%15%16%17%11%12%13%14[c]%11([cH]4[cH]%15[cH]%16[cH]%17%11)O3)[cH]5[cH]7%10)[cH]1[cH]6[cH]8[cH]29
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	6.2344 ± 0.0004 Å
b	7.6337 ± 0.0006 Å
c	13.7942 ± 0.0009 Å
α	95.156 ± 0.006°
β	91.298 ± 0.005°
γ	97.059 ± 0.006°
Cell volume	648.5 ± 0.08 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	4032362.cif