Crystallography Open Database

Information card for entry 4032358

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Coordinates	4032358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H29 Fe2 O4 P
Calculated formula	C32 H29 Fe2 O4 P
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)OP(=O)([c]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)OC)c1cc2c(cc1OC)cccc2
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	11.1871 ± 0.0006 Å
b	11.4582 ± 0.0008 Å
c	12.6451 ± 0.0009 Å
α	67.616 ± 0.007°
β	83.493 ± 0.005°
γ	62.541 ± 0.006°
Cell volume	1326.08 ± 0.18 Å³
Cell temperature	115 ± 8 K
Ambient diffraction temperature	115 ± 8 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	0.0648
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4032358.cif