Crystallography Open Database

Information card for entry 4129378

Preview

Coordinates	4129378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 B Cl2 Ir N6 O4
Calculated formula	C32 H40 B Cl2 Ir N6 O4
SMILES	[IrH]1234([n]5n(c(cc5C)C)[BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)[C]1(=[CH]3C=CCC1(C(=O)OC)c1ccccc41)C(=O)OC.ClCCl
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	12.0635 ± 0.0006 Å
b	12.9418 ± 0.0006 Å
c	13.4585 ± 0.0007 Å
α	64.285 ± 0.002°
β	74.864 ± 0.002°
γ	76.873 ± 0.002°
Cell volume	1811.7 ± 0.16 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
240103 (current)	2019-11-25	cif/ Adding structures of 4129378 via cif-deposit CGI script.	4129378.cif