Crystallography Open Database

Information card for entry 4130416

Preview

Coordinates	4130416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H78 Fe O3 P2
Calculated formula	C51 H78 Fe O3 P2
SMILES	C(#[O])[Fe]1(C#[O])([P]23CCCC/C=C/CCCC[P]1(CCCC/C=C/CCCC3)CCCC/C=C/CCCC2)C#[O].c1(cc(cc(c1)C)C)C.c1(cc(cc(c1)C)C)C
Title of publication	Gyroscope-Like Complexes Based on Dibridgehead Diphosphine Cages That Are Accessed by Three-Fold Intramolecular Ring Closing Metatheses and Encase Fe(CO)3, Fe(CO)2(NO)(+), and Fe(CO)3(H)(+) Rotators.
Authors of publication	Lang, Georgette M.; Shima, Takanori; Wang, Leyong; Cluff, Kyle J.; Skopek, Katrin; Hampel, Frank; Blümel, Janet; Gladysz, John A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	24
Pages of publication	7649 - 7663
a	13.082 ± 0.0003 Å
b	23.0562 ± 0.0009 Å
c	17.1097 ± 0.0006 Å
α	90°
β	106.467 ± 0.002°
γ	90°
Cell volume	4949 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
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	0.054
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
240856 (current)	2019-11-25	cif/ Adding structures of 4130415, 4130416, 4130417 via cif-deposit CGI script.	4130416.cif