Crystallography Open Database

Information card for entry 4026581

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Coordinates	4026581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C134 H126 N6 Zn
Calculated formula	C64 H46 N6 Zn
Title of publication	DABCO as a Dynamic Hinge between Cofacial Porphyrin Panels and Its Tumbling inside a Supramolecular Cavity
Authors of publication	Soumen K. Samanta; Debabrata Samanta; Jan W. Bats; Michael Schmittel
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7466 - 7473
a	27.263 ± 0.008 Å
b	19.99 ± 0.007 Å
c	16.688 ± 0.007 Å
α	90°
β	103.53 ± 0.02°
γ	90°
Cell volume	8842 ± 6 Å³
Cell temperature	164 ± 2 K
Ambient diffraction temperature	164 ± 2 K
Number of distinct elements	4
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	0.1918
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1956
Goodness-of-fit parameter for all reflections included in the refinement	0.899
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
178444 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026581.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026581.cif
39682	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026581 via cif-deposit CGI script.	4026581.cif