Crystallography Open Database

Information card for entry 4129379

Preview

Coordinates	4129379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H38 B Ir N6 O4
Calculated formula	C31 H38 B Ir N6 O4
SMILES	[Ir]12345([n]6n(c(cc6C)C)[BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)[C@@]1(C(=O)OC)[C@](C(=O)OC)(C[CH]3=[CH]4C1)c1c5cccc1.[Ir]12345([n]6n(c(cc6C)C)[BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)[C@]1(C(=O)OC)[C@@](C(=O)OC)(C[CH]3=[CH]4C1)c1c5cccc1
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	34.237 ± 0.01 Å
b	10.824 ± 0.002 Å
c	16.931 ± 0.005 Å
α	90°
β	111.218 ± 0.008°
γ	90°
Cell volume	5849 ± 3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1164
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.1565
Weighted residual factors for all reflections included in the refinement	0.2115
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
240104 (current)	2019-11-25	cif/ Adding structures of 4129379 via cif-deposit CGI script.	4129379.cif