Crystallography Open Database

Information card for entry 4330878

Preview

Coordinates	4330878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H54 Br3 N9 O3
Calculated formula	C37 H48 Br3 N9
SMILES	[Br-].[Br-].[Br-].CC12c3ccc(C[NH+](C)Cc4ccc(C(C)(c5ccc(C[NH+](C)Cc6ccc1[nH]6)[nH]5)c1ccc(C[NH+](Cc5ccc2[nH]5)C)[nH]1)[nH]4)[nH]3
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	10.9136 ± 0.0017 Å
b	10.833 ± 0.0017 Å
c	35.836 ± 0.006 Å
α	90°
β	90.688 ± 0.006°
γ	90°
Cell volume	4236.5 ± 1.2 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	0.1069
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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
179411 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/08.	4330878.cif
80337	2013-04-07	cif/ Adding structures of 4330878 via cif-deposit CGI script.	4330878.cif