Crystallography Open Database

Information card for entry 4032364

Preview

Coordinates	4032364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 Fe2 N O3 P
Calculated formula	C24 H28 Fe2 N O3 P
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)OP(=O)(N(CC)CC)O[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
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	51.506 ± 0.002 Å
b	7.4283 ± 0.0003 Å
c	11.2434 ± 0.0005 Å
α	90°
β	90.38 ± 0.004°
γ	90°
Cell volume	4301.7 ± 0.3 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	4032364.cif