Crystallography Open Database

Information card for entry 4087987

Preview

Coordinates	4087987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H40 B2 Ir2 N12 O8
Calculated formula	C34 H40 B2 Ir2 N12 O8
SMILES	[Ir]1234([O]=C(OC)[C@]56[Ir]789([O]=C(OC)[C@]35[C@@](CC4)(C(=O)OC)[C@]6(CC9)C(=O)OC)[n]3n(ccc3)[BH](n3[n]7ccc3)n3[n]8ccc3)[n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1.[Ir]1234([O]=C(OC)[C@@]56[Ir]789([O]=C(OC)[C@@]35[C@](CC4)(C(=O)OC)[C@@]6(CC9)C(=O)OC)[n]3n(ccc3)[BH](n3[n]7ccc3)n3[n]8ccc3)[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	11.9938 ± 0.0003 Å
b	19.0691 ± 0.0005 Å
c	17.0816 ± 0.0005 Å
α	90°
β	96.273 ± 0.001°
γ	90°
Cell volume	3883.36 ± 0.18 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0218
Residual factor for significantly intense reflections	0.0185
Weighted residual factors for significantly intense reflections	0.0479
Weighted residual factors for all reflections included in the refinement	0.0491
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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.	4087987.cif