Crystallography Open Database

Information card for entry 1505812

Preview

Coordinates	1505812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H86 Cl12 N2 O16
Calculated formula	C76 H86 Cl12 N2 O16
Title of publication	Novel triptycene-based cylindrical macrotricyclic host: synthesis and complexation with paraquat derivatives.
Authors of publication	Zong, Qian-Shou; Chen, Chuan-Feng
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	2
Pages of publication	211 - 214
a	12.41 ± 0.0012 Å
b	12.8373 ± 0.0012 Å
c	25.498 ± 0.002 Å
α	90°
β	92.49 ± 0.002°
γ	90°
Cell volume	4058.3 ± 0.6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
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	0.1314
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.2583
Weighted residual factors for all reflections included in the refinement	0.307
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505812.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505812.cif
47758	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505812 via cif-deposit CGI script.	1505812.cif