Crystallography Open Database

Information card for entry 4083173

Preview

Coordinates	4083173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 Ir O2
Calculated formula	C29 H31 Ir O2
SMILES	[Ir]1234(OC(=CC(=[O]1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
Title of publication	Synthesis and Characterization of [Ir(AcacBiMs)(COD)] and [cis-Ir(AcacBiMs)2(COE-OH)]
Authors of publication	Serrano, Oracio; Nicasio-Collazo, Juan; Morales, Guadalupe; Alvarado-Monzón, J. Carlos; Torres-Huerta, Aarón; Höpfl, Herbert; López, Jorge A.; Esqueda, Ana C.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	10
Pages of publication	2561
a	27.14 ± 0.003 Å
b	10.6001 ± 0.0011 Å
c	17.9998 ± 0.0019 Å
α	90°
β	102.993 ± 0.002°
γ	90°
Cell volume	5045.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
178720 (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 4/08/31.	4083173.cif
115871	2014-06-05	cif/ Updating files of 4083173, 4083174 Original log message: Adding full bibliography for 4083173--4083174.cif.	4083173.cif
113036	2014-05-08	cif/ Adding structures of 4083173 via cif-deposit CGI script.	4083173.cif