Crystallography Open Database

Information card for entry 4088754

Preview

Coordinates	4088754.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Na(THF)3[Na(CO)2(CNArMes2)2]
Formula	C64 H74 Co N2 Na O5
Calculated formula	C64 H74 Co N2 Na O5
SMILES	C(#[N]c1c(c2c(cc(C)cc2C)C)cccc1c1c(C)cc(C)cc1C)[Co](C#[N]c1c(cccc1c1c(C)cc(cc1C)C)c1c(C)cc(C)cc1C)(C#[O])C#[O].[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
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	12.5478 ± 0.0019 Å
b	13.359 ± 0.002 Å
c	18.742 ± 0.003 Å
α	75.175 ± 0.009°
β	78.801 ± 0.007°
γ	68.362 ± 0.007°
Cell volume	2805.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0964
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	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.	4088754.cif