Crystallography Open Database

Information card for entry 7703232

Preview

Coordinates	7703232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H65 N3 Na O Re
Calculated formula	C47 H65 N3 Na O Re
SMILES	[Na+].O(CC)CC.C1=C([N](c2c(C(C)C)cccc2C(C)C)[Re]2345(C#[N]c6c(C)cccc6C)([cH]6[cH]3[cH]2[cH]4[cH]56)[N](=C1C)c1c(C(C)C)cccc1C(C)C)C
Title of publication	Controlling dinitrogen functionalization at rhenium through alkali metal ion pairing.
Authors of publication	Lohrey, Trevor D.; Bergman, Robert G.; Arnold, John
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	48
Pages of publication	17936 - 17944
a	12.244 ± 0.0006 Å
b	19.7563 ± 0.001 Å
c	17.8939 ± 0.0009 Å
α	90°
β	92.124 ± 0.002°
γ	90°
Cell volume	4325.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
246604 (current)	2020-01-05	cif/ Adding structures of 7703227, 7703228, 7703229, 7703230, 7703231, 7703232, 7703233, 7703234, 7703235, 7703236, 7703237 via cif-deposit CGI script.	7703232.cif