Crystallography Open Database

Information card for entry 4335034

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Structure parameters

Formula	C32 H43 N9 O
Calculated formula	C32 H43 N9 O
SMILES	C1c2ccc(CN(C)Cc3ccc(CN4Cc5ccc(CN(C)Cc6ccc(CN1Cc1ccc(C4)[nH]1)[nH]6)[nH]5)[nH]3)[nH]2.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	10.7107 ± 0.0008 Å
b	11.4969 ± 0.0009 Å
c	14.4633 ± 0.0011 Å
α	99.001 ± 0.002°
β	101.778 ± 0.002°
γ	111.484 ± 0.002°
Cell volume	1569.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	4335034.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.	4335034.cif
100938	2014-02-10	cif/ Adding structures of 4335034 via cif-deposit CGI script.	4335034.cif