Crystallography Open Database

Information card for entry 4083689

Preview

Coordinates	4083689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H37 Li N4 O
Calculated formula	C33 H37 Li N4 O
SMILES	[O]1(CCCC1)[Li]123456[n]7n(C(n8[n]1c(cc8C)C)C([c]12[cH]3[cH]4[cH]5[cH]61)(c1ccccc1)c1ccccc1)c(cc7C)C
Title of publication	Expanding Heteroscorpionates. Facile Synthesis of New Hybrid Scorpionate/Cyclopentadienyl Ligands and Their Lithium and Group 4 Metal Compounds: A Combined Experimental and Density Functional Theory Study
Authors of publication	Otero, Antonio; Fernández-Baeza, Juan; Antiñolo, Antonio; Tejeda, Juan; Lara-Sánchez, Agustín; Sánchez-Barba, Luis F.; Sánchez-Molina, Margarita; Rodríguez, Ana M.; Bo, Carles; Urbano-Cuadrado, Manuel
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	17
Pages of publication	4310
a	16.576 ± 0.003 Å
b	11.509 ± 0.004 Å
c	17.059 ± 0.002 Å
α	90°
β	115.36 ± 0.02°
γ	90°
Cell volume	2940.8 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.3313
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1996
Goodness-of-fit parameter for all reflections included in the refinement	0.902
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
178725 (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 4/08/36.	4083689.cif
117726	2014-06-15	cif/ Adding structures of 4083689, 4083690, 4083691, 4083692 via cif-deposit CGI script.	4083689.cif