Crystallography Open Database

Information card for entry 1559268

Preview

Coordinates	1559268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 B Ir O2 P2
Calculated formula	C28 H40 B Ir O2 P2
SMILES	[Ir]123([B](C3C)(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)(C#[O])C#[O]
Title of publication	Reversible Addition of Ethylene to a Pincer-Based Boryl-Iridium Unit with the Formation of a Bridging Ethylidene
Authors of publication	Cao, Yihan; Shih, Wei-Chun; Bhuvanesh, Nattamai; Ozerov, Oleg V.
Journal of publication	Chemical Science
Year of publication	2020
a	9.987 ± 0.006 Å
b	15.646 ± 0.01 Å
c	18.337 ± 0.011 Å
α	90°
β	98.457 ± 0.007°
γ	90°
Cell volume	2834 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0379
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
257194 (current)	2020-10-06	cif/ Adding structures of 1559268, 1559269, 1559270 via cif-deposit CGI script.	1559268.cif