Crystallography Open Database

Information card for entry 1505814

Preview

Structure parameters

Formula	C95 H120 Cl2 F12 N2 O16 P2
Calculated formula	C95 H120 Cl2 F12 N2 O16 P2
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	13.944 ± 0.003 Å
b	14.295 ± 0.004 Å
c	15.3 ± 0.004 Å
α	82.786 ± 0.005°
β	66.607 ± 0.004°
γ	63.871 ± 0.004°
Cell volume	2508.5 ± 1.1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2023
Residual factor for significantly intense reflections	0.1113
Weighted residual factors for significantly intense reflections	0.325
Weighted residual factors for all reflections included in the refinement	0.3954
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505814.cif
176729	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.	1505814.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505814.cif
47760	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505814 via cif-deposit CGI script.	1505814.cif