Crystallography Open Database

Information card for entry 4081684

Preview

Coordinates	4081684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 B2 F8 N3 O5 P Re
Calculated formula	C33 H31 B2 F8 N3 O5 P Re
SMILES	[Re]([P](c1ccc2c(c1N(C)C)c(ccc2)[NH+](C)C)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].CC#N.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	A Thermodynamic Analysis of Rhenium(I)‒Formyl C‒H Bond Formation via Base-Assisted Heterolytic H2Cleavage in the Secondary Coordination Sphere
Authors of publication	Teets, Thomas S.; Labinger, Jay A.; Bercaw, John E.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	19
Pages of publication	5530
a	21.3943 ± 0.0007 Å
b	35.6316 ± 0.0012 Å
c	9.4989 ± 0.0003 Å
α	90°
β	98.482 ± 0.002°
γ	90°
Cell volume	7161.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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
178705 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/16.	4081684.cif
89784	2013-11-10	cif/ Adding structures of 4081677, 4081678, 4081679, 4081680, 4081681, 4081682, 4081683, 4081684, 4081685, 4081686, 4081687 via cif-deposit CGI script.	4081684.cif