Crystallography Open Database

Information card for entry 7126892

Preview

Coordinates	7126892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H75 Co2 F4 N6 O3 P S
Calculated formula	C48 H75 Co2 F4 N6 O3 P S
SMILES	[Co]1234([Co]56([N]7CCC[N]3=C(c3[n]2c(C(=[N]1CCC[N]6=C(c1[n]5c(C=7C)cc(c1)C(C)(C)C)C)C)cc(c3)C(C)(C)C)C)[CH3]4)[P](C)(C)C.S(=O)(=O)([O-])C(F)(F)F.Fc1ccccc1.CCCCC
Title of publication	Unusual cyanide and methyl binding modes at a dicobalt macrocycle following acetonitrile C-C bond activation.
Authors of publication	Spentzos, Ariana Z.; Gau, Michael R.; Carroll, Patrick J.; Tomson, Neil C.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	67
Pages of publication	9675 - 9678
a	11.1401 ± 0.0012 Å
b	18.761 ± 0.002 Å
c	26.561 ± 0.003 Å
α	90°
β	90.032 ± 0.006°
γ	90°
Cell volume	5551.2 ± 1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0578
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
256028 (current)	2020-09-06	cif/ Updating files of 7126890, 7126891, 7126892, 7126893 Original log message: Adding full bibliography for 7126890--7126893.cif.	7126892.cif
254258	2020-07-14	cif/ Adding structures of 7126890, 7126891, 7126892, 7126893 via cif-deposit CGI script.	7126892.cif