Crystallography Open Database

Information card for entry 4107708

Preview

Coordinates	4107708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H146 Co N2 O8
Calculated formula	C86 H146 Co N2 O8
SMILES	[Co]12([n]3cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c3)([n]3cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c3)(Oc3c(ccc(c3O1)C(C)(C)C)C(C)(C)C)Oc1c(ccc(c1O2)C(C)(C)C)C(C)(C)C
Title of publication	Molecule-Based Valence Tautomeric Bistability Synchronized with a Macroscopic Crystal-Melt Phase Transition
Authors of publication	Daisuke Kiriya; Ho-Chol Chang; Susumu Kitagawa
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5515 - 5522
a	10.3238 ± 0.0019 Å
b	11.0821 ± 0.0019 Å
c	20.529 ± 0.003 Å
α	72.571 ± 0.007°
β	75.31 ± 0.009°
γ	85.763 ± 0.01°
Cell volume	2167.6 ± 0.6 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178823 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/77.	4107708.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107708.cif
55857	2012-05-07	cif/ Adding structures of 4107708 via cif-deposit CGI script.	4107708.cif