Crystallography Open Database

Information card for entry 4110726

Preview

Coordinates	4110726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H89 N11 Na2 O17 Ti
Calculated formula	C57 H89 N11 Na2 O17 Ti
SMILES	c12c(C(NC(C)C)=O)ccc(C(=O)NC(C)C)c2O[Ti]23(O1)(Oc1c(O2)c(ccc1C(=O)NC(C)C)C(NC(C)C)=O)Oc1c(C(=O)NC(C)C)ccc(C(=O)NC(C)C)c1O3.[Na+].O=CN(C)C.O=CN(C)C.[Na+].O=CN(C)C.O=CN(C)C.O=CN(C)C
Title of publication	d-Orbital Effects on Stereochemical Non-Rigidity: Twisted TiIV Intramolecular Dynamics
Authors of publication	Anna V. Davis; Timothy K. Firman; Benjamin P. Hay; Kenneth N. Raymond
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	9484 - 9496
a	17.8619 ± 0.0012 Å
b	17.1753 ± 0.0012 Å
c	22.8947 ± 0.0016 Å
α	90°
β	106.161 ± 0.002°
γ	90°
Cell volume	6746.2 ± 0.8 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
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	0.0853
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178878 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/07.	4110726.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110726.cif
59548	2012-06-12	cif/ Adding structures of 4110726 via cif-deposit CGI script.	4110726.cif