Crystallography Open Database

Information card for entry 7123755

Preview

Coordinates	7123755.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	P2PCoCONacrown
Formula	C47 H73 Co Na O9 P3
Calculated formula	C47 H73 Co Na O9 P3
SMILES	C(#[O])[Co]12[P](c3ccccc3)(c3ccccc3[P]1(C(C)C)C(C)C)c1ccccc1[P]2(C(C)C)C(C)C.C1C[O]2CC[O]3CC[O]4CC[O]1[Na]156234[O]2CC[O]1CC[O]5CC[O]6CC2
Title of publication	O-Functionalization of a Cobalt Carbonyl Generates a Terminal Cobalt Carbyne
Authors of publication	Deegan, Meaghan M.; Peters, Jonas C.
Journal of publication	Chemical Communications
Year of publication	2019
a	27.599 ± 0.003 Å
b	30.4 ± 0.005 Å
c	18.698 ± 0.002 Å
α	90°
β	132.65°
γ	90°
Cell volume	11538 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 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	0.0778
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216665 (current)	2019-07-02	cif/ Adding structures of 7123749, 7123750, 7123751, 7123752, 7123753, 7123754, 7123755 via cif-deposit CGI script.	7123755.cif