Crystallography Open Database

Information card for entry 4088753

Preview

Coordinates	4088753.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Na[Co(CNArMes2)3(CO)](Et2O)
Formula	C80 H85 Co N3 Na O2
Calculated formula	C80 H85 Co N3 Na O2
SMILES	C(#[N]c1c(cccc1c1c(C)cc(C)cc1C)c1c(C)cc(cc1C)C)[Co](C#[O])(C#[N]c1c(c2c(cc(C)cc2C)C)cccc1c1c(cc(C)cc1C)C)C#[N]c2c(cccc2c2c(C)cc(cc2C)C)c2c(C)cc(C)cc2C.[Na+].O(CC)CC
Title of publication	A Well-Defined Isocyano Analogue of HCo(CO)4. 2: Relative Brønsted Acidity as a Function of Isocyanide Ligation
Authors of publication	Carpenter, Alex E.; Chan, Chinglin; Rheingold, Arnold L.; Figueroa, Joshua S.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	14
Pages of publication	2319
a	13.7522 ± 0.0007 Å
b	18.5133 ± 0.0009 Å
c	26.4525 ± 0.0014 Å
α	90°
β	100.868 ± 0.002°
γ	90°
Cell volume	6614 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 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	0.1056
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1
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
237804 (current)	2019-11-24	cif/ Adding structures of 4088753, 4088754, 4088755, 4088756, 4088757, 4088758 via cif-deposit CGI script.	4088753.cif