Crystallography Open Database

Information card for entry 7052816

Preview

Coordinates	7052816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 Cl2 N2 O7
Calculated formula	C40 H36 Cl2 N2 O7
SMILES	c12ccc3ccc4ccc(c5ccc(cc5)OCCOCCOc5cc(cc(c5)C=O)OCCOCCOc5ccc1cc5)nc4c3n2.C(Cl)Cl
Title of publication	A [3]rotaxane composed of a zinc porphyrin tetra-substituted with coordinating macrocycles and of two short rigid axles
Authors of publication	Roche, Cécile; Sauvage, Jean-Pierre; Sour, Angélique; Strutt, Nathan L.
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	12
Pages of publication	2820
a	11.3107 ± 0.0003 Å
b	12.3575 ± 0.0004 Å
c	13.5089 ± 0.0004 Å
α	82.643 ± 0.001°
β	73.201 ± 0.001°
γ	74.766 ± 0.001°
Cell volume	1741.29 ± 0.09 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	0.0671
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
180082 (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 7/05/28.	7052816.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052816.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052816.cif
31370	2011-12-13	../uploads/cif-deposit/cod/cif Adding structures of 7052816 via cif-deposit CGI script.	7052816.cif