Crystallography Open Database

Information card for entry 4088758

Preview

Coordinates	4088758.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PPN[Co(CNArMes2)(CO)3]
Formula	C70 H60 Co F N2 O3 P2
Calculated formula	C70 H60 Co F N2 O3 P2
SMILES	[Co](C#[O])(C#[O])(C#[O])C#[N]c1c(cccc1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.Fc1ccccc1
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	12.5064 ± 0.0007 Å
b	15.304 ± 0.0008 Å
c	16.2449 ± 0.0009 Å
α	106.515 ± 0.002°
β	96.958 ± 0.003°
γ	96.827 ± 0.002°
Cell volume	2920.4 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
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
237804 (current)	2019-11-24	cif/ Adding structures of 4088753, 4088754, 4088755, 4088756, 4088757, 4088758 via cif-deposit CGI script.	4088758.cif