Crystallography Open Database

Information card for entry 4032368

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Coordinates	4032368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Fe2 N O3 P
Calculated formula	C24 H22 Fe2 N O3 P
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)OP(=O)(c1ccc[nH]1)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	51.278 ± 0.008 Å
b	7.6986 ± 0.0008 Å
c	10.4339 ± 0.0012 Å
α	90°
β	93.689 ± 0.011°
γ	90°
Cell volume	4110.4 ± 0.9 Å³
Cell temperature	115.2 ± 1 K
Ambient diffraction temperature	115.2 ± 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	0.1382
Residual factor for significantly intense reflections	0.0875
Weighted residual factors for significantly intense reflections	0.1851
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4032368.cif