Crystallography Open Database

Information card for entry 4083690

Preview

Coordinates	4083690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H37 Li N4 O
Calculated formula	C25 H37 Li N4 O
SMILES	[Li]123456([O]7CCCC7)[n]7n(C(n8[n]1c(cc8C)C)C([c]12[cH]3[cH]4[cH]5[cH]61)C(C)(C)C)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	8.98 ± 0.0012 Å
b	15.405 ± 0.002 Å
c	17.817 ± 0.003 Å
α	90°
β	98.094 ± 0.003°
γ	90°
Cell volume	2440.2 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1421
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1574
Weighted residual factors for all reflections included in the refinement	0.1894
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	4083690.cif
117726	2014-06-15	cif/ Adding structures of 4083689, 4083690, 4083691, 4083692 via cif-deposit CGI script.	4083690.cif