Crystallography Open Database

Information card for entry 4348485

Preview

Coordinates	4348485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 B3 Ir N2 O8
Calculated formula	C20 H30 B3 Ir N2 O8
SMILES	[Ir]123456([O]7[B@](OB(O[B@]7(O)c7[n]2cccc7)O)(O)c2[n]1cccc2)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.O.O
Title of publication	Organometallic Iridium Complex Containing a Dianionic, Tridentate, Mixed Organic-Inorganic Ligand.
Authors of publication	Bloomfield, Aaron J.; Matula, Adam J.; Mercado, Brandon Q.; Batista, Victor S.; Crabtree, Robert H.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	16
Pages of publication	8121 - 8129
a	9.3069 ± 0.0002 Å
b	16.4356 ± 0.0003 Å
c	15.5445 ± 0.0003 Å
α	90°
β	100.959 ± 0.002°
γ	90°
Cell volume	2334.39 ± 0.08 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0452
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
232993 (current)	2019-11-23	cif/ Adding structures of 4348485 via cif-deposit CGI script.	4348485.cif