Crystallography Open Database

Information card for entry 4032363

Preview

Coordinates	4032363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 B Fe N O2 P
Calculated formula	C13 H19 B Fe N O2 P
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)O[P]1([BH3])N(CCO1)C
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	11.8453 ± 0.001 Å
b	11.2052 ± 0.001 Å
c	21.084 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2798.5 ± 0.4 Å³
Cell temperature	107.35 ± 0.1 K
Ambient diffraction temperature	107.35 ± 0.1 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	4032363.cif