Crystallography Open Database

Information card for entry 7035496

Preview

Coordinates	7035496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H36 B Ir N6 O2
Calculated formula	C24 H36 B Ir N6 O2
SMILES	[Ir]123([O]=C(C(C(=O)C)=C3C)C)([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)CC
Title of publication	Synthesis of Ir(iii) complexes with Tp(Me2) and acac ligands and their reactivity with electrophiles.
Authors of publication	Morales-Cerón, Judith P; Salazar-Pereda, Verónica; Mendoza-Espinosa, Daniel; Alvarado-Rodríguez, José G; Cruz-Borbolla, Julián; Andrade-López, Noemí; Vásquez-Pérez, José M
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	31
Pages of publication	13881 - 13889
a	12.9841 ± 0.0002 Å
b	14.2878 ± 0.0002 Å
c	14.032 ± 0.0003 Å
α	90°
β	97.2716 ± 0.0015°
γ	90°
Cell volume	2582.2 ± 0.08 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 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	0.0525
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation probe	x-ray
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
153177 (current)	2015-08-08	cif/ Updating files of 7035495, 7035496, 7035497 Original log message: Adding full bibliography for 7035495--7035497.cif.	7035496.cif
139457	2015-06-20	cif/ Adding structures of 7035495, 7035496, 7035497 via cif-deposit CGI script.	7035496.cif