Crystallography Open Database

Information card for entry 4330876

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Structure parameters

Formula	C53 H85 F N10 O2
Calculated formula	C53 H85 F N10 O2
SMILES	CN1Cc2ccc(C3(C)c4ccc(CN(C)Cc5ccc(C(C)(c6ccc(C1)[nH]6)c1ccc(CN(Cc6ccc3[nH]6)C)[nH]1)[nH]5)[nH]4)[nH]2.C(CCC)[N+](CCCC)(CCCC)CCCC.O.O.[F-]
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	13.2318 ± 0.0016 Å
b	17.875 ± 0.002 Å
c	23.693 ± 0.003 Å
α	90°
β	106.13 ± 0.004°
γ	90°
Cell volume	5383.2 ± 1.1 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	0.2233
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4330876.cif
179411	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.	4330876.cif
80335	2013-04-07	cif/ Adding structures of 4330876 via cif-deposit CGI script.	4330876.cif