Crystallography Open Database

Information card for entry 4335033

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Structure parameters

Formula	C39 H55 N11 O2
Calculated formula	C39 H55 N11 O2
SMILES	C1c2ccc(CN(C)Cc3ccc(CN4Cc5ccc(CN(C)Cc6ccc(CN1Cc1ccc(CN(C)Cc7ccc(C4)[nH]7)[nH]1)[nH]6)[nH]5)[nH]3)[nH]2.O.O
Title of publication	Synthesis of Novel Polyazacryptands for Recognition of Tetrahedral Oxoanions and Their X-ray Structures
Authors of publication	Debasish Jana; Ganesan Mani; Carola Schulzke
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6427 - 6439
a	13.2379 ± 0.0016 Å
b	19.726 ± 0.002 Å
c	15.9349 ± 0.0019 Å
α	90°
β	103.309 ± 0.004°
γ	90°
Cell volume	4049.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2077
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.208
Weighted residual factors for all reflections included in the refinement	0.2701
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	4335033.cif
179453	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 4/33/50.	4335033.cif
100937	2014-02-10	cif/ Adding structures of 4335033 via cif-deposit CGI script.	4335033.cif