Crystallography Open Database

Information card for entry 7703230

Preview

Coordinates	7703230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H112 N4 Na2 O4 Re2
Calculated formula	C78 H112 N4 Na2 O4 Re2
SMILES	C(#[O]1[Na]([O](CC)CC)[O](#C[Re]23456([cH]7[cH]2[cH]3[cH]4[cH]57)N(c2c(C(C)C)cccc2C(C)C)C(C)=CC(C)=[N]6c2c(C(C)C)cccc2C(C)C)[Na]1[O](CC)CC)[Re]12345([cH]6[cH]1[cH]2[cH]3[cH]46)N(c1c(C(C)C)cccc1C(C)C)C(C)=CC(C)=[N]5c1c(C(C)C)cccc1C(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	12.1197 ± 0.0006 Å
b	12.6219 ± 0.0006 Å
c	12.7468 ± 0.0006 Å
α	83.6242 ± 0.0018°
β	71.618 ± 0.0017°
γ	80.2046 ± 0.0017°
Cell volume	1820.02 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0224
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0496
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	7703230.cif