Crystallography Open Database

Information card for entry 7110898

Preview

Coordinates	7110898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C166.5 H169 F12 N12 O17.5 P2 Ru2
Calculated formula	C166.5 H169 F12 N12 O17.5 P2 Ru2
Title of publication	Axially coordinated porphyrins as new rotaxane stoppers
Authors of publication	Chichak, Kelly; Walsh, M. Catherine; Branda, Neil R.
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	10
Pages of publication	847
a	11.655 ± 0.002 Å
b	30.385 ± 0.005 Å
c	24.34 ± 0.004 Å
α	90°
β	103.745 ± 0.003°
γ	90°
Cell volume	8373 ± 2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2872
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.2014
Weighted residual factors for all reflections included in the refinement	0.2673
Goodness-of-fit parameter for all reflections included in the refinement	0.864
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7110898.cif
96005	2014-01-28	cif/ Adding structures of 7110898 via cif-deposit CGI script.	7110898.cif