Crystallography Open Database

Information card for entry 1515175

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Structure parameters

Formula	C44 H57 I2 N7 O
Calculated formula	C44 H57 I2 N7 O
SMILES	[I-].[I-].[nH]1c2ccc1C(c1[nH]c(C(c3[nH]c(C(c4[nH]c(C2(C)c2cc[n+](cc2)C)cc4)(C)C)cc3)(C)c2cc[n+](cc2)C)cc1)(C)C.O(CC)CC.N#CC
Title of publication	A dicationic calix[4]pyrrole derivative and its use for the selective recognition and displacement-based sensing of pyrophosphate
Authors of publication	Sokkalingam, Punidha; Kim, Dong Sub; Hwang, Hyonseok; Sessler, Jonathan L.; Lee, Chang-Hee
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	1819
a	9.249 ± 0.0008 Å
b	36.15 ± 0.002 Å
c	14.659 ± 0.0014 Å
α	90°
β	109.97 ± 0.003°
γ	90°
Cell volume	4606.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1257
Residual factor for significantly intense reflections	0.0977
Weighted residual factors for significantly intense reflections	0.2019
Weighted residual factors for all reflections included in the refinement	0.2116
Goodness-of-fit parameter for all reflections included in the refinement	1.646
Diffraction radiation wavelength	0.71074 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515175.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.	1515175.cif
110891	2014-04-20	cif/ Adding structures of 1515175 via cif-deposit CGI script.	1515175.cif