Crystallography Open Database

Information card for entry 4129380

Preview

Coordinates	4129380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 B Ir N6 O8
Calculated formula	C32 H40 B Ir N6 O8
SMILES	[Ir]123([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)(C(=C(C(=C3C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)=C1CCC=C1
Title of publication	A Diels-Alder reaction triggered by a [4 + 3] metallacycloaddition.
Authors of publication	Vivancos, Ángela; Vattier, Florencia; López-Serrano, Joaquín; Paneque, Margarita; Poveda, Manuel L.; Álvarez, Eleuterio
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	12
Pages of publication	4074 - 4077
a	11.3242 ± 0.0015 Å
b	20.201 ± 0.002 Å
c	15.107 ± 0.002 Å
α	90°
β	101.614 ± 0.005°
γ	90°
Cell volume	3385.1 ± 0.7 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1153
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
240105 (current)	2019-11-25	cif/ Adding structures of 4129380 via cif-deposit CGI script.	4129380.cif