Crystallography Open Database

Information card for entry 1565129

Preview

Coordinates	1565129.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(1-(1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-5-yl) benzophenone imine
Formula	C23 H27 N O
Calculated formula	C23 H27 N O
SMILES	O1C([C@@H]2[C@@H](N=C(c3ccccc3)c3ccccc3)C[C@]1(CC2)C)(C)C
Title of publication	Direct metal-carbon bonding in symmetric bis(C-H) agostic Nickel(I) complexes
Authors of publication	He, Weiying; Beattie, D. Dawson; Zhou, Hao; Bowes, Eric G.; Schafer, Laurel L.; Love, Jennifer; Kennepohl, Pierre
Journal of publication	Chemical Science
Year of publication	2021
a	10.3648 ± 0.001 Å
b	8.5788 ± 0.0008 Å
c	10.6319 ± 0.0009 Å
α	90°
β	100.736 ± 0.004°
γ	90°
Cell volume	928.81 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
270329 (current)	2021-11-06	cif/ Adding structures of 1565127, 1565128, 1565129, 1565130, 1565131, 1565132 via cif-deposit CGI script.	1565129.cif