Crystallography Open Database

Information card for entry 1504275

Preview

Coordinates	1504275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59.27 H41.16 Cl3.61 N8 O9.57
Calculated formula	C59.314 H43.788 Cl3.626 N8 O9.577
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	24.262 ± 0.004 Å
b	27.241 ± 0.004 Å
c	16.704 ± 0.003 Å
α	90°
β	102.147 ± 0.003°
γ	90°
Cell volume	10793 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.2042
Weighted residual factors for all reflections included in the refinement	0.2205
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.7107 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.	1504275.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504275.cif
39563	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504275 via cif-deposit CGI script.	1504275.cif