Crystallography Open Database

Information card for entry 7056067

Preview

Coordinates	7056067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H128 B2 F8 N4 O8 Pd S16
Calculated formula	C82 H73 B2 F8 N4 Pd S8
Title of publication	A self-assembled M2L4 cage incorporating electron-rich 9-(1,3-dithiol-2-ylidene)fluorene units
Authors of publication	Croué, V.; Krykun, S.; Allain, M.; Morille, Y.; Aubriet, F.; Carré, V.; Voitenko, Z.; Goeb, S.; Sallé, M.
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	9
Pages of publication	3238
a	17.4676 ± 0.0007 Å
b	17.8158 ± 0.0006 Å
c	20.064 ± 0.001 Å
α	74.016 ± 0.004°
β	67.644 ± 0.004°
γ	89.049 ± 0.003°
Cell volume	5524 ± 0.5 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2912
Residual factor for significantly intense reflections	0.0908
Weighted residual factors for significantly intense reflections	0.2262
Weighted residual factors for all reflections included in the refinement	0.2725
Goodness-of-fit parameter for all reflections included in the refinement	0.708
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.67221 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196498 (current)	2017-05-06	cif/ Updating files of 7056066, 7056067 Original log message: Adding full bibliography for 7056066--7056067.cif.	7056067.cif
194318	2017-03-17	cif/ Adding structures of 7056066, 7056067 via cif-deposit CGI script.	7056067.cif