Crystallography Open Database

Information card for entry 4516778

Preview

Coordinates	4516778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H40 Co N O P2
Calculated formula	C27 H40 Co N O P2
SMILES	C1c2cccc3C[P](C(C)C)(C(C)C)[Co](c4cc5ccccc5o4)([n]23)[P]1(C(C)C)C(C)C
Title of publication	Insight into Transmetalation Enables Cobalt-Catalyzed Suzuki-Miyaura Cross Coupling.
Authors of publication	Neely, Jamie M.; Bezdek, Máté J; Chirik, Paul J.
Journal of publication	ACS central science
Year of publication	2016
Journal volume	2
Journal issue	12
Pages of publication	935 - 942
a	12.171 ± 0.002 Å
b	12.756 ± 0.002 Å
c	17.977 ± 0.003 Å
α	90°
β	102.445 ± 0.007°
γ	90°
Cell volume	2725.4 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
239532 (current)	2019-11-24	cif/ Adding structures of 4516776, 4516777, 4516778, 4516779, 4516780 via cif-deposit CGI script.	4516778.cif