Crystallography Open Database

Information card for entry 4330877

Preview

Coordinates	4330877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H53.2 Cl3 N9 O2.6
Calculated formula	C37 H48 Cl3 N9
SMILES	[Cl-].[Cl-].[Cl-].[nH]1c2ccc1C1(c3[nH]c(cc3)C[NH+](Cc3[nH]c(C(c4[nH]c(C[NH+](Cc5[nH]c1cc5)C)cc4)(c1[nH]c(cc1)C[NH+](C2)C)C)cc3)C)C
Title of publication	A Tripyrrolylmethane-Based Macrobicyclic Triazacryptand: X-ray Structure, Size-Selective Anion Binding, and Fluoride-Ion-Mediated Proton-Deuterium Exchange Studies
Authors of publication	Tapas Guchhait; Ganesan Mani; Carola Schulzke; Anakuthil Anoop
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11635 - 11644
a	10.863 ± 0.002 Å
b	10.632 ± 0.002 Å
c	35.653 ± 0.007 Å
α	90°
β	92.039 ± 0.006°
γ	90°
Cell volume	4115.2 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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 all reflections	0.11
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4330877.cif
80336	2013-04-07	cif/ Adding structures of 4330877 via cif-deposit CGI script.	4330877.cif