Crystallography Open Database

Information card for entry 4114344

Preview

Structure parameters

Formula	C36 H40 N4 O2
Calculated formula	C36 H40 N4 O2
SMILES	c12ccc(c3ccc(C(c4oc(cc4)C(C)(C)c4ccc(c5ccc(C(c6oc(cc6)C2(C)C)(C)C)[nH]5)[nH]4)(C)C)[nH]3)[nH]1
Title of publication	Calix[2]bipyrrole[2]furan and Calix[2]bipyrrole[2]thiophene: New Pyrrolic Receptors Exhibiting a Preference for Carboxylate Anions
Authors of publication	Jonathan L. Sessler; Deqiang An; Won-Seob Cho; Vincent Lynch
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13646 - 13647
a	10.6046 ± 0.0001 Å
b	18.4424 ± 0.0004 Å
c	7.9205 ± 0.0002 Å
α	90°
β	107.209 ± 0.001°
γ	90°
Cell volume	1479.7 ± 0.05 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1372
Residual factor for significantly intense reflections	0.0946
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114344.cif
178914	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43.	4114344.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114344.cif
67641	2012-10-01	cif/ Adding structures of 4114344 via cif-deposit CGI script.	4114344.cif