Crystallography Open Database

Information card for entry 7053022

Preview

Coordinates	7053022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H104 N4 O8 Zn
Calculated formula	C82 H104 N4 O8 Zn
Title of publication	New approaches to the synthesis of strapped porphyrin containing bipyridinium [2]rotaxanes
Authors of publication	Raymont, Victoria; Wilson, Hannah; Pfrunder, Michael; McMurtrie, John C.; Mullen, Kathleen M.
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	4
Pages of publication	893
a	15.9841 ± 0.0003 Å
b	20.584 ± 0.0005 Å
c	24.9501 ± 0.0005 Å
α	111.656 ± 0.002°
β	106.005 ± 0.0016°
γ	94.5871 ± 0.0016°
Cell volume	7180.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1189
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1715
Weighted residual factors for all reflections included in the refinement	0.1917
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180084 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30.	7053022.cif
86042	2013-05-09	cif/ Adding structures of 7053022 via cif-deposit CGI script.	7053022.cif