Crystallography Open Database

Information card for entry 7007459

Preview

Coordinates	7007459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H56 Li2 N10 O3
Calculated formula	C36 H56 Li2 N10 O3
SMILES	[Li]123[O](C(=NC(C)(C)C)C(n4[n]1c(cc4C)C)n1[n]3c(cc1C)C)[Li]13[O]2C(=NC(C)(C)C)C(n2[n]1c(cc2C)C)n1[n]3c(cc1C)C.O1CCCC1
Title of publication	Design of new heteroscorpionate ligands and their coordinative ability toward Group 4 transition metals; an efficient synthetic route to obtain enantiopure ligands.
Authors of publication	Otero, Antonio; Fernández-Baeza, Juan; Antiñolo, Antonio; Tejeda, Juan; Lara-Sánchez, Agustín; Sánchez-Barba, Luis; Sánchez-Molina, Margarita; Franco, Sonia; López-Solera, Isabel; Rodríguez, Ana M
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	36
Pages of publication	4359 - 4370
a	11.567 ± 0.0009 Å
b	17.538 ± 0.0013 Å
c	19.5684 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3969.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
179778 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/74.	7007459.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007459.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007459.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7007459.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007459.cif