Crystallography Open Database

Information card for entry 1503397

Preview

Coordinates	1503397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H54 Cl6 O6
Calculated formula	C65 H54 Cl6 O6
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2ccc3C4c5ccccc5C(c13)c1c4ccc(Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(C2)c5O)c2ccccc2)c4O)c2ccccc2)c3O)c2ccccc2)c1OC)C.OC
Title of publication	Synthesis, structures, and conformational characteristics of triptycene-derived calix[5]arenes.
Authors of publication	Tian, Xiao-Hong; Chen, Chuan-Feng
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	524 - 527
a	13.746 ± 0.003 Å
b	16.676 ± 0.003 Å
c	24.705 ± 0.005 Å
α	90°
β	90.44 ± 0.03°
γ	90°
Cell volume	5663 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1337
Residual factor for significantly intense reflections	0.122
Weighted residual factors for significantly intense reflections	0.2673
Weighted residual factors for all reflections included in the refinement	0.2768
Goodness-of-fit parameter for all reflections included in the refinement	1.239
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
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.	1503397.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503397.cif
37270	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503397 via cif-deposit CGI script.	1503397.cif