Crystallography Open Database

Information card for entry 1505889

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Structure parameters

Formula	C57 H60 Cl3 N7 O6
Calculated formula	C57 H60 Cl3 N7 O6
SMILES	c12c3c(CN(Cc4ccccc4)Cc4c5c(cc(c4)Cl)CN(Cc4ccccc4)Cc4c(c(cc(c4)Cl)CN(C1)Cc1ccccc1)OCC(=O)NCCN(CCNC(=O)CO3)CCNC(=O)CO5)cc(c2)Cl
Title of publication	Novel C3v-symmetrical N7-Hexahomotriazacalix[3]cryptand: a highly efficient receptor for halide anions.
Authors of publication	Kaewtong, Chatthai; Fuangswasdi, Saowarux; Muangsin, Nongnuj; Chaichit, Narongsak; Vicens, Jacques; Pulpoka, Buncha
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	8
Pages of publication	1561 - 1564
a	13.2968 ± 0.0002 Å
b	19.1906 ± 0.0003 Å
c	23.6024 ± 0.0005 Å
α	90°
β	97.599 ± 0.001°
γ	90°
Cell volume	5969.82 ± 0.18 Å³
Cell temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.3769
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505889.cif
176729	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.	1505889.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505889.cif
47825	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505889 via cif-deposit CGI script.	1505889.cif