Crystallography Open Database

Information card for entry 1504274

Preview

Coordinates	1504274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Cl2 N10 O
Calculated formula	C16.4167 H9.33333 Cl3.16667 N3.33333
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	26.903 ± 0.005 Å
b	19.366 ± 0.004 Å
c	27.68 ± 0.006 Å
α	90°
β	112.55 ± 0.03°
γ	90°
Cell volume	13319 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2723
Residual factor for significantly intense reflections	0.2099
Weighted residual factors for significantly intense reflections	0.5191
Weighted residual factors for all reflections included in the refinement	0.5498
Goodness-of-fit parameter for all reflections included in the refinement	1.813
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.	1504274.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504274.cif
39562	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504274 via cif-deposit CGI script.	1504274.cif