Crystallography Open Database

Information card for entry 4087992

Preview

Coordinates	4087992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 B Ir N6 O6
Calculated formula	C21 H24 B Ir N6 O6
SMILES	[Ir]12345([n]6n(ccc6)[BH](n6[n]1ccc6)n1[n]2ccc1)CC=C(C3([CH]4=[CH]5C(=O)OC)C(=O)OC)C(=O)OC
Title of publication	Reactivity of a Tp‒Iridacyclopentene Complex
Authors of publication	Vivancos, Ángela; Rendón, Nuria; Paneque, Margarita; Poveda, Manuel L.; Álvarez, Eleuterio
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	22
Pages of publication	5438
a	9.6112 ± 0.0007 Å
b	18.3457 ± 0.0014 Å
c	13.7097 ± 0.001 Å
α	90°
β	98.474 ± 0.002°
γ	90°
Cell volume	2391 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0569
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
237177 (current)	2019-11-24	cif/ Adding structures of 4087984, 4087985, 4087986, 4087987, 4087988, 4087989, 4087990, 4087991, 4087992 via cif-deposit CGI script.	4087992.cif