Crystallography Open Database

Information card for entry 4087988

Preview

Coordinates	4087988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 B Ir N6 O6
Calculated formula	C21 H26 B Ir N6 O6
SMILES	[Ir]1234([O]=C(OC)CC3(C(=O)OC)CC/C4=C\C(=O)OC)[n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1
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	9.7033 ± 0.0002 Å
b	15.36 ± 0.0004 Å
c	32.1835 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4796.72 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0262
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.0428
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4087988.cif