Crystallography Open Database

Information card for entry 4110724

Preview

Coordinates	4110724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H78 Ge K2 N6 O16
Calculated formula	C54 H78 Ge K2 N6 O16
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	12.4117 ± 0.0014 Å
b	13.707 ± 0.0015 Å
c	19.505 ± 0.002 Å
α	89.074 ± 0.002°
β	75.986 ± 0.002°
γ	80.03 ± 0.002°
Cell volume	3169.8 ± 0.6 Å³
Cell temperature	166 ± 2 K
Ambient diffraction temperature	166 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1654
Weighted residual factors for all reflections included in the refinement	0.1741
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	4110724.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110724.cif
59546	2012-06-12	cif/ Adding structures of 4110724 via cif-deposit CGI script.	4110724.cif