Crystallography Open Database

Information card for entry 4110725

Preview

Coordinates	4110725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H54 K2 N6 O12 Ti
Calculated formula	C39 H54 K2 N6 O12 Ti
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	20.9569 ± 0.0008 Å
b	20.9569 ± 0.0008 Å
c	20.9569 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	9204.1 ± 0.6 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	146 ± 2 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4110725.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110725.cif
59547	2012-06-12	cif/ Adding structures of 4110725 via cif-deposit CGI script.	4110725.cif