Crystallography Open Database

Information card for entry 1503396

Preview

Coordinates	1503396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57.5 H63 Cl2.5 O5
Calculated formula	C57.5 H63 Cl2.5 O5
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	11.632 ± 0.002 Å
b	11.974 ± 0.002 Å
c	20.206 ± 0.004 Å
α	86.16 ± 0.03°
β	87.59 ± 0.03°
γ	64.59 ± 0.03°
Cell volume	2536.1 ± 1 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	0.1117
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.2129
Weighted residual factors for all reflections included in the refinement	0.241
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503396.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503396.cif
37269	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503396 via cif-deposit CGI script.	1503396.cif