Crystallography Open Database

Information card for entry 7047131

Preview

Coordinates	7047131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H48 N4 O4 Ti
Calculated formula	C62 H46 N4 O4 Ti
Title of publication	From monomeric complexes to double-stranded helicates constructed around trans-TiO<sub>4</sub>N<sub>2</sub> motifs with intramolecular inter-ligand hydrogen-bonding interactions.
Authors of publication	Khalil, Georges; Barloy, Laurent; Kyritsakas, Nathalie; Mobian, Pierre; Henry, Marc
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	32
Pages of publication	11113 - 11122
a	20.2023 ± 0.001 Å
b	14.2491 ± 0.0009 Å
c	17.191 ± 0.001 Å
α	90°
β	106.517 ± 0.002°
γ	90°
Cell volume	4744.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1123
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1732
Weighted residual factors for all reflections included in the refinement	0.1886
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
229360 (current)	2019-11-17	cif/ Updating files of 7047131, 7047132, 7047133, 7047134, 7047135 Original log message: Adding full bibliography for 7047131--7047135.cif.	7047131.cif
209251	2018-07-25	cif/ Adding structures of 7047131, 7047132, 7047133, 7047134, 7047135 via cif-deposit CGI script.	7047131.cif