Crystallography Open Database

Information card for entry 7153237

Preview

Coordinates	7153237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H94 Br2 Cl4 N10
Calculated formula	C72 H94 Br2 Cl4 N10
SMILES	c12C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c(cc1)[nH]2)(C)C)cc5)(C)C)cc4)(C)C)cc3)(C)C.[n+]1(ccccc1)CCCC[n+]1ccccc1.[Br-].C(Cl)Cl.c12C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c([nH]2)cc1)(C)C)cc5)(C)C)cc4)(C)C)cc3)(C)C.[Br-].C(Cl)Cl
Title of publication	Bis-cation salt complexation by meso-octamethylcalix[4]pyrrole: linking complexes in solution and in the solid state.
Authors of publication	Caltagirone, Claudia; Bill, Nathan L.; Gross, Dustin E.; Light, Mark E.; Sessler, Jonathan L.; Gale, Philip A.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	1
Pages of publication	96 - 99
a	10.4058 ± 0.0002 Å
b	19.7769 ± 0.0004 Å
c	18.4439 ± 0.0002 Å
α	90°
β	97.88 ± 0.001°
γ	90°
Cell volume	3759.81 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0673
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
180318 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/32.	7153237.cif
92450	2014-01-12	cif/ Adding structures of 7153237, 7153238, 7153239 via cif-deposit CGI script.	7153237.cif