Crystallography Open Database

Information card for entry 7123753

Preview

Coordinates	7123753.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	P2PCoCONaDME3
Formula	C43 H71 Co Na O7 P3
Calculated formula	C43 H71 Co Na O7 P3
SMILES	C(#[O][Na]12([O](CCOC)C)([O](C)CC[O]1C)[O](C)CC[O]2C)[Co]12[P](c3ccccc3)(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1
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	11.1659 ± 0.0004 Å
b	16.1007 ± 0.0005 Å
c	26.6135 ± 0.0008 Å
α	90°
β	97.384 ± 0.001°
γ	90°
Cell volume	4744.9 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	7123753.cif