Crystallography Open Database

Information card for entry 7041518

Preview

Coordinates	7041518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N5 O6 Re
Calculated formula	C21 H22 N5 O6 Re
SMILES	[Re]1(OC(=O)c2[n]1nn(c2)Cc1ccccc1)([n]1ccc(N(C)C)cc1)(C#[O])(C#[O])C#[O].OC
Title of publication	Influence of bidentate ligand donor types on the formation and stability in 2 + 1 fac-[M(I)(CO)3](+) (M = Re, (99m)Tc) complexes.
Authors of publication	Hayes, Thomas R.; Bottorff, Shalina C.; Slocumb, Winston S.; Barnes, Charles L.; Clark, Aurora E.; Benny, Paul D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	4
Pages of publication	1134 - 1144
a	9.0901 ± 0.0017 Å
b	9.3897 ± 0.0018 Å
c	14.34 ± 0.003 Å
α	101.832 ± 0.002°
β	98.774 ± 0.002°
γ	94.619 ± 0.002°
Cell volume	1176 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0177
Residual factor for significantly intense reflections	0.0166
Weighted residual factors for significantly intense reflections	0.0429
Weighted residual factors for all reflections included in the refinement	0.0432
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
191617 (current)	2017-02-04	cif/ Updating files of 7041518, 7041519, 7041520, 7041521 Original log message: Adding full bibliography for 7041518--7041521.cif.	7041518.cif
189294	2016-12-21	cif/ Adding structures of 7041518, 7041519, 7041520, 7041521 via cif-deposit CGI script.	7041518.cif