Crystallography Open Database

Information card for entry 4335035

Preview

Coordinates	4335035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H66 Cl3 N11
Calculated formula	C57 H64 Cl N11
SMILES	C1c2ccc(CN(Cc3ccccc3)Cc3ccc(C[NH+]4Cc5ccc(CN(Cc6ccccc6)Cc6ccc(CN1Cc1ccc(CN(Cc7ccccc7)Cc7ccc(C4)[nH]7)[nH]1)[nH]6)[nH]5)[nH]3)[nH]2.[Cl-]
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	16.024 ± 0.003 Å
b	15.833 ± 0.003 Å
c	23.489 ± 0.005 Å
α	90°
β	109.111 ± 0.006°
γ	90°
Cell volume	5630.9 ± 1.9 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1135
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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
179453 (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 4/33/50.	4335035.cif
100939	2014-02-10	cif/ Adding structures of 4335035 via cif-deposit CGI script.	4335035.cif