Crystallography Open Database

Information card for entry 7039484

Preview

Coordinates	7039484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Cr O8
Calculated formula	C22 H18 Cr O8
SMILES	[Cr](C#[O])(=C(OC)[C@H]1[C@H](c2occc2)[C@H](OC)C2=CC=CC=C[C@H]12)(C#[O])(C#[O])(C#[O])C#[O].[Cr](C#[O])(=C(OC)[C@@H]1[C@@H](c2occc2)[C@@H](OC)C2=CC=CC=C[C@@H]12)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Higher-order cyclization reactions of alkenyl Fischer carbene complexes: a new selective all-carbon [8 + 2] cyclization with 8-methoxyheptafulvene and computational mechanistic analysis.
Authors of publication	García-Rodríguez, Jaime; González, Jairo; Santamaría, Javier; Suárez-Sobrino, Ángel L; Rodríguez, Miguel A
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	28
Pages of publication	11353 - 11361
a	12.5048 ± 0.0002 Å
b	16.5248 ± 0.0003 Å
c	21.1589 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4372.26 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1776
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
185500 (current)	2016-08-07	cif/ Updating files of 7039483, 7039484 Original log message: Adding full bibliography for 7039483--7039484.cif.	7039484.cif
183389	2016-06-11	cif/ Adding structures of 7039483, 7039484 via cif-deposit CGI script.	7039484.cif