Crystallography Open Database

Information card for entry 1504276

Preview

Coordinates	1504276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H38 Cl2 N10 O5
Calculated formula	C50 H38 Cl2 N10 O5
SMILES	Clc1nc2nc(n1)Nc1ccc3C4c5cc(OC)c(OC)cc5C(c5cc(Nc6nc(Cl)nc(n6)Nc6ccc7C8c9c(C(c%10c8ccc(N2)c%10)c7c6)cc(OC)c(OC)c9)ccc45)c3c1.O
Title of publication	Triptycene-derived N(H)-bridged azacalixarenes: synthesis, structure, and encapsulation of small neutral molecules in the solid state.
Authors of publication	Xue, Min; Chen, Chuan-Feng
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	22
Pages of publication	5294 - 5297
a	15.098 ± 0.003 Å
b	15.275 ± 0.003 Å
c	15.443 ± 0.003 Å
α	67.68 ± 0.03°
β	61.26 ± 0.03°
γ	75.64 ± 0.03°
Cell volume	2879.4 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1877
Weighted residual factors for all reflections included in the refinement	0.2029
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	1504276.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504276.cif
39564	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504276 via cif-deposit CGI script.	1504276.cif