Crystallography Open Database

Information card for entry 4081199

Preview

Coordinates	4081199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H61 B Ir O P
Calculated formula	C63 H61 B Ir O P
SMILES	[Ir]12345(c6c(C(=CC=5OC)c5ccccc5)cccc6)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)[P](C)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Formation of Indanone from an Iridanaphthalene Complex
Authors of publication	Talavera, M.; Bolaño, S.; Bravo, J.; Castro, J.; Garc\?ía-Fontán, S.; Hermida-Ramón, J. M.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4058
a	11.5013 ± 0.0009 Å
b	18.2927 ± 0.0014 Å
c	25.65 ± 0.002 Å
α	90°
β	97.109 ± 0.001°
γ	90°
Cell volume	5355 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0609
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0784
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
178700 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11.	4081199.cif
88033	2013-08-27	cif/ Adding structures of 4081199 via cif-deposit CGI script.	4081199.cif