Crystallography Open Database

Information card for entry 4032361

Preview

Coordinates	4032361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 Fe O4 P
Calculated formula	C22 H29 Fe O4 P
SMILES	C[c]12[c]34[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[c]92C)OP(=O)(O3)O[C@@H]1[C@@]2(CC[C@H](C1(C)C)C2)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	11.8102 ± 0.0002 Å
b	10.9946 ± 0.0002 Å
c	16.4247 ± 0.0003 Å
α	90°
β	108.344 ± 0.002°
γ	90°
Cell volume	2024.35 ± 0.07 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0863
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.	4032361.cif