Crystallography Open Database

Information card for entry 1504325

Preview

Coordinates	1504325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H66 Cl2 O7
Calculated formula	C57 H62 Cl2 O7
SMILES	Oc1c2ccc3C4c5ccc(c(O)c5C(c13)c1ccccc41)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C.ClCCl.OC.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	11.303 ± 0.002 Å
b	12.251 ± 0.003 Å
c	21.395 ± 0.004 Å
α	75.7 ± 0.03°
β	79.57 ± 0.03°
γ	62.73 ± 0.03°
Cell volume	2543.8 ± 1.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.104
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.2337
Weighted residual factors for all reflections included in the refinement	0.2566
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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.	1504325.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504325.cif
40893	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 1504325 via cif-deposit CGI script.	1504325.cif